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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/seq1-1144aab0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-1144aab0/inputs/seq.fa: 1 curr_seq: _CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCACUUUGUUGUUCAUCACUGGGGUGAAGUCGUAACAAGGUAGCGCUAGGGGAACCUGACGCUGGAUUACCUCCUUA 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((((((.(((((.....))))).....)))))))))((((.((((....)))).))))(((.....)))..._ nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 49, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 48, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 47, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 46, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 43, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 42, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 41, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 62 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: 63, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -316.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.421587 (E_RNA) where: Base-Base interactions energy: -16.445 where: short stacking energy: -16.445 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -446.700325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.900325 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -208.781 Base-Backbone interact. energy: -0.117 local terms energy: -232.033268 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -50.366 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -393.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.256639 (E_RNA) where: Base-Base interactions energy: -165.488 where: short stacking energy: -161.172 Base-Backbone interact. energy: 0.037 local terms energy: -227.804999 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -381.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.365341 (E_RNA) where: Base-Base interactions energy: -165.931 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.230 local terms energy: -215.204431 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -359.999270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.999270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.199270 (E_RNA) where: Base-Base interactions energy: -149.448 where: short stacking energy: -140.942 Base-Backbone interact. energy: -1.135 local terms energy: -207.616402 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -318.610609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.610609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.610609 (E_RNA) where: Base-Base interactions energy: -19.541 where: short stacking energy: -19.541 Base-Backbone interact. energy: -0.000 local terms energy: -299.069789 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -318.318961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.318961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.318961 (E_RNA) where: Base-Base interactions energy: -19.537 where: short stacking energy: -19.537 Base-Backbone interact. energy: -0.000 local terms energy: -298.781636 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -330.559611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.559611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.159611 (E_RNA) where: Base-Base interactions energy: -137.427 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.746 local terms energy: -177.986295 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -6.844 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -318.346519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346519 (E_RNA) where: Base-Base interactions energy: -19.530 where: short stacking energy: -19.530 Base-Backbone interact. energy: -0.000 local terms energy: -298.816827 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -318.450877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.450877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.450877 (E_RNA) where: Base-Base interactions energy: -19.655 where: short stacking energy: -19.655 Base-Backbone interact. energy: -0.000 local terms energy: -298.796245 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -316.743982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.743982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.743982 (E_RNA) where: Base-Base interactions energy: -17.359 where: short stacking energy: -17.359 Base-Backbone interact. energy: -0.000 local terms energy: -299.385005 where: bonds (distance) C4'-P energy: -74.696 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -64.633 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -481.331247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.331247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.931247 (E_RNA) where: Base-Base interactions energy: -235.782 where: short stacking energy: -161.693 Base-Backbone interact. energy: -1.925 local terms energy: -229.224571 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -415.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.963129 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -139.070 Base-Backbone interact. energy: -1.004 local terms energy: -196.961473 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -22.095 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -383.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.725812 (E_RNA) where: Base-Base interactions energy: -168.866 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.368 local terms energy: -214.492275 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -430.390302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.390302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.590302 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -136.866 Base-Backbone interact. energy: 2.719 local terms energy: -208.918123 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.933318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.933318 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.109 local terms energy: -217.473575 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -429.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725531 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -124.149 Base-Backbone interact. energy: -0.586 local terms energy: -174.154090 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -21.195 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -432.246577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.246577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.846577 (E_RNA) where: Base-Base interactions energy: -234.264 where: short stacking energy: -115.884 Base-Backbone interact. energy: -1.966 local terms energy: -154.616256 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -20.689 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -276.339875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.539875 (E_RNA) where: Base-Base interactions energy: -122.221 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.597 local terms energy: -142.721353 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: 7.533 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -277.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.465474 (E_RNA) where: Base-Base interactions energy: -113.043 where: short stacking energy: -79.614 Base-Backbone interact. energy: -1.147 local terms energy: -149.275150 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -7.603 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -237.655634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.455634 (E_RNA) where: Base-Base interactions energy: -97.056 where: short stacking energy: -74.683 Base-Backbone interact. energy: 1.383 local terms energy: -125.783284 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -550.077866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277866 (E_RNA) where: Base-Base interactions energy: -292.330 where: short stacking energy: -203.123 Base-Backbone interact. energy: -0.451 local terms energy: -228.496704 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -53.318 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -465.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.183365 (E_RNA) where: Base-Base interactions energy: -232.974 where: short stacking energy: -156.006 Base-Backbone interact. energy: -2.026 local terms energy: -209.183652 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -470.501882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.501882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501882 (E_RNA) where: Base-Base interactions energy: -262.654 where: short stacking energy: -155.744 Base-Backbone interact. energy: 2.779 local terms energy: -210.625955 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -451.591076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.591076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391076 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.443 local terms energy: -170.704091 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -17.528 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -498.723521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.723521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.323521 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -143.894 Base-Backbone interact. energy: -1.094 local terms energy: -197.954334 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -30.223 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -310.330832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.330832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.930832 (E_RNA) where: Base-Base interactions energy: -137.042 where: short stacking energy: -110.772 Base-Backbone interact. energy: -1.234 local terms energy: -157.655203 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -13.240 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -401.163704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.163704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763704 (E_RNA) where: Base-Base interactions energy: -203.980 where: short stacking energy: -104.571 Base-Backbone interact. energy: -1.917 local terms energy: -153.866097 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -7.079 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -356.421260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.021260 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -99.341 Base-Backbone interact. energy: 2.237 local terms energy: -162.128701 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -8.486 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -322.686538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.686538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686538 (E_RNA) where: Base-Base interactions energy: -160.166 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.935 local terms energy: -134.585822 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -6.411 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -387.787629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.787629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.787629 (E_RNA) where: Base-Base interactions energy: -219.111 where: short stacking energy: -89.671 Base-Backbone interact. energy: 2.478 local terms energy: -108.154033 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: 16.022 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -555.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950806 (E_RNA) where: Base-Base interactions energy: -275.511 where: short stacking energy: -203.963 Base-Backbone interact. energy: 0.111 local terms energy: -251.550890 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -54.117 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -475.785687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985687 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -168.752 Base-Backbone interact. energy: -1.131 local terms energy: -210.086030 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -520.375549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.375549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575549 (E_RNA) where: Base-Base interactions energy: -280.278 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.649 local terms energy: -210.647987 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -39.553 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -516.197456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.397456 (E_RNA) where: Base-Base interactions energy: -296.161 where: short stacking energy: -143.143 Base-Backbone interact. energy: 5.156 local terms energy: -187.392419 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -26.754 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -448.794363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.794363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.594363 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -104.754 Base-Backbone interact. energy: -2.477 local terms energy: -152.829907 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -479.315010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.315010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.515010 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -121.560 Base-Backbone interact. energy: -0.275 local terms energy: -192.292391 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -24.114 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -332.028128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.028128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.628128 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -94.296 Base-Backbone interact. energy: -0.227 local terms energy: -164.311827 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -4.997 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -393.762367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.762367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562367 (E_RNA) where: Base-Base interactions energy: -178.411 where: short stacking energy: -99.970 Base-Backbone interact. energy: 0.591 local terms energy: -172.741809 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -13.255 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: 5 Temperature: 1.300000 Total energy: -404.805487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.805487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.805487 (E_RNA) where: Base-Base interactions energy: -188.718 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.223 local terms energy: -161.863756 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -458.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387231 (E_RNA) where: Base-Base interactions energy: -227.475 where: short stacking energy: -100.835 Base-Backbone interact. energy: -1.212 local terms energy: -152.701133 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -13.643 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -572.298990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698990 (E_RNA) where: Base-Base interactions energy: -302.882 where: short stacking energy: -187.565 Base-Backbone interact. energy: 1.155 local terms energy: -239.971716 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -46.516 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -508.040883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.040883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240883 (E_RNA) where: Base-Base interactions energy: -290.105 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.794 local terms energy: -215.342354 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -536.871909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.071909 (E_RNA) where: Base-Base interactions energy: -303.192 where: short stacking energy: -161.981 Base-Backbone interact. energy: -2.738 local terms energy: -193.141601 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -22.942 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -552.940283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340283 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -146.522 Base-Backbone interact. energy: 2.155 local terms energy: -203.523102 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -27.508 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -624.180371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.180371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780371 (E_RNA) where: Base-Base interactions energy: -347.403 where: short stacking energy: -170.109 Base-Backbone interact. energy: -2.240 local terms energy: -197.137614 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -34.971 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -444.925282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.925282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525282 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -123.039 Base-Backbone interact. energy: -3.817 local terms energy: -154.257998 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -16.897 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -433.974832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.974832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.574832 (E_RNA) where: Base-Base interactions energy: -198.698 where: short stacking energy: -105.601 Base-Backbone interact. energy: -1.109 local terms energy: -174.767305 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -9.076 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -348.017828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.017828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817828 (E_RNA) where: Base-Base interactions energy: -155.199 where: short stacking energy: -88.529 Base-Backbone interact. energy: -1.085 local terms energy: -139.533612 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -480.356824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.556824 (E_RNA) where: Base-Base interactions energy: -241.095 where: short stacking energy: -115.371 Base-Backbone interact. energy: 0.269 local terms energy: -165.731011 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -14.293 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -492.546327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.746327 (E_RNA) where: Base-Base interactions energy: -254.373 where: short stacking energy: -91.825 Base-Backbone interact. energy: 3.515 local terms energy: -140.888063 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -8.708 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -617.579369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.579369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979369 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -178.838 Base-Backbone interact. energy: -2.427 local terms energy: -234.424828 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -43.865 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -498.560311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.760311 (E_RNA) where: Base-Base interactions energy: -273.187 where: short stacking energy: -164.226 Base-Backbone interact. energy: -1.372 local terms energy: -222.201414 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -587.851395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251395 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -193.642 Base-Backbone interact. energy: -0.539 local terms energy: -213.623698 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -42.015 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -669.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579533 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.878 local terms energy: -230.522542 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -45.653 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -577.434784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634784 (E_RNA) where: Base-Base interactions energy: -329.516 where: short stacking energy: -152.436 Base-Backbone interact. energy: 0.476 local terms energy: -183.594516 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -31.470 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: 7 Temperature: 1.150000 Total energy: -554.140329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940329 (E_RNA) where: Base-Base interactions energy: -312.431 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.701 local terms energy: -161.808112 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -7.848 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: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -565.275934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.675934 (E_RNA) where: Base-Base interactions energy: -318.934 where: short stacking energy: -151.764 Base-Backbone interact. energy: -1.199 local terms energy: -187.543163 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -32.821 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -537.457428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.457428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.657428 (E_RNA) where: Base-Base interactions energy: -286.480 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.072 local terms energy: -168.105619 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -20.799 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -365.955248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.955248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.355248 (E_RNA) where: Base-Base interactions energy: -178.011 where: short stacking energy: -74.521 Base-Backbone interact. energy: -3.773 local terms energy: -135.571452 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -3.064 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -633.940089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940089 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -118.811 Base-Backbone interact. energy: -2.135 local terms energy: -171.541706 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -28.244 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: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -647.569587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.569587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169587 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -204.501 Base-Backbone interact. energy: -2.838 local terms energy: -237.362732 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -540.617975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.617975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217975 (E_RNA) where: Base-Base interactions energy: -309.225 where: short stacking energy: -173.926 Base-Backbone interact. energy: -1.332 local terms energy: -224.661102 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -721.999560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.999560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.599560 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.723 local terms energy: -236.855647 where: bonds (distance) C4'-P energy: -60.142 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -43.261 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -522.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685323 (E_RNA) where: Base-Base interactions energy: -277.727 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.328 local terms energy: -213.630501 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -42.299 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: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -637.103001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.103001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903001 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -158.697 Base-Backbone interact. energy: -2.635 local terms energy: -196.406879 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -38.766 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -554.940569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.140569 (E_RNA) where: Base-Base interactions energy: -310.921 where: short stacking energy: -139.183 Base-Backbone interact. energy: 1.844 local terms energy: -172.063922 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -661.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965555 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.512 local terms energy: -184.660283 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -47.452 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -612.318098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.318098 (E_RNA) where: Base-Base interactions energy: -327.443 where: short stacking energy: -138.001 Base-Backbone interact. energy: -1.369 local terms energy: -184.505984 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -719.102703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.102703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302703 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -153.881 Base-Backbone interact. energy: -1.608 local terms energy: -176.583335 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: -145.800 (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: 8 Temperature: 1.350000 Total energy: -437.729474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.729474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129474 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -100.105 Base-Backbone interact. energy: 5.317 local terms energy: -129.429050 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -639.904882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.904882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.304882 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -205.181 Base-Backbone interact. energy: -0.387 local terms energy: -225.013449 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -49.122 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -733.643944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.643944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.243944 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -197.790 Base-Backbone interact. energy: -2.207 local terms energy: -234.866912 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -54.430 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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -518.358618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.558618 (E_RNA) where: Base-Base interactions energy: -297.900 where: short stacking energy: -163.499 Base-Backbone interact. energy: -1.067 local terms energy: -217.591984 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -659.852982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.852982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052982 (E_RNA) where: Base-Base interactions energy: -354.738 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.673 local terms energy: -203.642150 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -472.827740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.827740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.027740 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -131.399 Base-Backbone interact. energy: -2.653 local terms energy: -186.516220 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -694.843647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.843647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043647 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -168.823 Base-Backbone interact. energy: 0.937 local terms energy: -202.161810 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -526.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.392399 (E_RNA) where: Base-Base interactions energy: -297.859 where: short stacking energy: -117.466 Base-Backbone interact. energy: 0.540 local terms energy: -163.073712 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -754.341114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.341114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341114 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.526 local terms energy: -207.619936 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -627.272199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.272199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872199 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -159.841 Base-Backbone interact. energy: -1.534 local terms energy: -182.693106 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -494.636670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.636670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.836670 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.370 local terms energy: -157.129536 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -9.197 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -783.100705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.100705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.700705 (E_RNA) where: Base-Base interactions energy: -455.905 where: short stacking energy: -205.371 Base-Backbone interact. energy: -1.946 local terms energy: -247.849007 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -675.636215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.636215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.636215 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -190.094 Base-Backbone interact. energy: -2.128 local terms energy: -218.935339 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -46.199 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -699.387582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.387582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187582 (E_RNA) where: Base-Base interactions energy: -380.520 where: short stacking energy: -168.291 Base-Backbone interact. energy: -1.869 local terms energy: -210.798009 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -507.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093340 (E_RNA) where: Base-Base interactions energy: -285.698 where: short stacking energy: -154.307 Base-Backbone interact. energy: 3.864 local terms energy: -202.259275 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -34.272 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: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -701.947053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.947053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747053 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -178.990 Base-Backbone interact. energy: -2.469 local terms energy: -207.490768 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -39.945 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: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -487.595173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.595173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.595173 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.233 local terms energy: -183.385612 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -25.416 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -808.133305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.133305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.933305 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -197.479 Base-Backbone interact. energy: -2.305 local terms energy: -217.418708 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: -142.200 (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: 10 Temperature: 1.250000 Total energy: -525.170163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.370163 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -126.277 Base-Backbone interact. energy: 0.294 local terms energy: -172.389397 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -29.307 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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -635.536104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.536104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336104 (E_RNA) where: Base-Base interactions energy: -353.946 where: short stacking energy: -141.948 Base-Backbone interact. energy: -1.121 local terms energy: -174.268639 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -499.663819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.263819 (E_RNA) where: Base-Base interactions energy: -279.023 where: short stacking energy: -121.249 Base-Backbone interact. energy: -2.039 local terms energy: -132.201765 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -799.572329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.572329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.572329 (E_RNA) where: Base-Base interactions energy: -468.806 where: short stacking energy: -210.095 Base-Backbone interact. energy: -2.017 local terms energy: -247.748985 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -50.695 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -770.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.316402 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.721 local terms energy: -223.584245 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -692.090374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.090374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.890374 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -192.988 Base-Backbone interact. energy: -1.335 local terms energy: -227.315246 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -56.893 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -770.851311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.851311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.251311 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -198.320 Base-Backbone interact. energy: -2.056 local terms energy: -240.581344 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -505.038843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.038843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438843 (E_RNA) where: Base-Base interactions energy: -282.807 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.758 local terms energy: -199.873866 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -820.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.083806 (E_RNA) where: Base-Base interactions energy: -457.688 where: short stacking energy: -199.534 Base-Backbone interact. energy: -0.437 local terms energy: -216.958740 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -145.800 (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: 11 Temperature: 1.200000 Total energy: -459.325557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.325557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.925557 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -125.101 Base-Backbone interact. energy: 2.415 local terms energy: -190.204543 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -23.015 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -664.135635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.135635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135635 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -152.171 Base-Backbone interact. energy: -1.076 local terms energy: -189.741614 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -34.713 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -548.027754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627754 (E_RNA) where: Base-Base interactions energy: -295.159 where: short stacking energy: -136.575 Base-Backbone interact. energy: -1.641 local terms energy: -164.826915 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -565.737318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.337318 (E_RNA) where: Base-Base interactions energy: -302.934 where: short stacking energy: -135.278 Base-Backbone interact. energy: 0.351 local terms energy: -158.755031 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -807.536146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.536146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.536146 (E_RNA) where: Base-Base interactions energy: -496.549 where: short stacking energy: -214.942 Base-Backbone interact. energy: 0.652 local terms energy: -239.639438 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -60.046 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -792.579630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.579630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.979630 (E_RNA) where: Base-Base interactions energy: -457.298 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.290 local terms energy: -223.391828 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -779.571845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.571845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.771845 (E_RNA) where: Base-Base interactions energy: -448.723 where: short stacking energy: -192.763 Base-Backbone interact. energy: -4.179 local terms energy: -234.870033 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -681.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.227512 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -176.249 Base-Backbone interact. energy: -2.432 local terms energy: -207.927014 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -43.335 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -839.687208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.687208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.887208 (E_RNA) where: Base-Base interactions energy: -457.306 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.908 local terms energy: -235.673805 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: -145.800 (S_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: 12 Temperature: 1.150000 Total energy: -481.574012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.574012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.174012 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -143.914 Base-Backbone interact. energy: -1.101 local terms energy: -187.793625 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -680.830531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.830531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430531 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -154.184 Base-Backbone interact. energy: 0.100 local terms energy: -200.326670 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -413.182510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.782510 (E_RNA) where: Base-Base interactions energy: -229.482 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.251 local terms energy: -151.049377 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -19.662 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -600.136353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.536353 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -149.778 Base-Backbone interact. energy: -1.666 local terms energy: -178.640036 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -575.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.125765 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -155.304 Base-Backbone interact. energy: -1.306 local terms energy: -170.466239 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -806.443008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.443008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.043008 (E_RNA) where: Base-Base interactions energy: -477.701 where: short stacking energy: -217.049 Base-Backbone interact. energy: -1.234 local terms energy: -250.107877 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -829.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.414916 (E_RNA) where: Base-Base interactions energy: -493.596 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.653 local terms energy: -218.166397 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.468 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -809.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.811152 (E_RNA) where: Base-Base interactions energy: -470.816 where: short stacking energy: -218.229 Base-Backbone interact. energy: -1.087 local terms energy: -238.908026 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -54.459 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: 13 Temperature: 1.050000 Total energy: -868.997473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.997473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.397473 (E_RNA) where: Base-Base interactions energy: -481.171 where: short stacking energy: -195.613 Base-Backbone interact. energy: -1.307 local terms energy: -238.919630 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -645.253035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.253035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253035 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.983 local terms energy: -205.625176 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -40.994 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -689.148350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.148350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948350 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -171.105 Base-Backbone interact. energy: 0.515 local terms energy: -216.139957 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -46.857 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -435.854530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.854530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.254530 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -117.768 Base-Backbone interact. energy: 1.243 local terms energy: -155.742669 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -705.295550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.295550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895550 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -148.314 Base-Backbone interact. energy: 0.491 local terms energy: -177.063615 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: -131.400 (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: 13 Temperature: 1.300000 Total energy: -444.195608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.195608 (E_RNA) where: Base-Base interactions energy: -266.708 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.263 local terms energy: -150.224723 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -17.746 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -595.151177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.551177 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.415 local terms energy: -177.948751 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -863.517629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.517629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.117629 (E_RNA) where: Base-Base interactions energy: -500.107 where: short stacking energy: -206.663 Base-Backbone interact. energy: -2.923 local terms energy: -238.087944 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -792.985744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.985744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.985744 (E_RNA) where: Base-Base interactions energy: -492.192 where: short stacking energy: -213.713 Base-Backbone interact. energy: -1.404 local terms energy: -227.390069 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -49.384 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -898.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.530156 (E_RNA) where: Base-Base interactions energy: -503.643 where: short stacking energy: -219.534 Base-Backbone interact. energy: -0.179 local terms energy: -243.708357 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: -151.200 (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: 14 Temperature: 1.050000 Total energy: -816.080519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.080519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.680519 (E_RNA) where: Base-Base interactions energy: -484.829 where: short stacking energy: -197.869 Base-Backbone interact. energy: 1.317 local terms energy: -228.168297 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -635.163401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.163401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163401 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.471 local terms energy: -185.430407 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -42.242 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -669.239323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.239323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639323 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.339 local terms energy: -200.423054 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -753.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436876 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -168.208 Base-Backbone interact. energy: 0.831 local terms energy: -189.008675 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -412.849106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.849106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849106 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.332 local terms energy: -171.179164 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -621.318572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.318572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.518572 (E_RNA) where: Base-Base interactions energy: -332.372 where: short stacking energy: -158.427 Base-Backbone interact. energy: -1.865 local terms energy: -186.280713 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -362.203733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.203733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803733 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -94.714 Base-Backbone interact. energy: -2.135 local terms energy: -139.736650 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -7.148 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -906.168302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.168302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.968302 (E_RNA) where: Base-Base interactions energy: -526.559 where: short stacking energy: -222.979 Base-Backbone interact. energy: -4.426 local terms energy: -250.983727 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -57.562 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -928.054698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.854698 (E_RNA) where: Base-Base interactions energy: -533.534 where: short stacking energy: -227.878 Base-Backbone interact. energy: -2.631 local terms energy: -240.690228 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: -151.200 (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: 15 Temperature: 1.000000 Total energy: -769.482226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.482226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.682226 (E_RNA) where: Base-Base interactions energy: -465.249 where: short stacking energy: -208.205 Base-Backbone interact. energy: -1.634 local terms energy: -228.798411 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -841.514207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.514207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.914207 (E_RNA) where: Base-Base interactions energy: -498.018 where: short stacking energy: -211.917 Base-Backbone interact. energy: 6.269 local terms energy: -238.165926 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -707.059753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.059753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.659753 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -168.779 Base-Backbone interact. energy: 1.529 local terms energy: -225.863948 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -49.743 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -799.952441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.952441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.952441 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -186.872 Base-Backbone interact. energy: -1.727 local terms energy: -213.774722 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -657.808655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.808655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208655 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -171.311 Base-Backbone interact. energy: 3.585 local terms energy: -205.062571 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -700.696087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.696087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096087 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -172.720 Base-Backbone interact. energy: -1.531 local terms energy: -187.062586 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -469.693027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.693027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.493027 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -132.353 Base-Backbone interact. energy: 1.459 local terms energy: -167.396546 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -27.069 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: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -378.718073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.718073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.318073 (E_RNA) where: Base-Base interactions energy: -202.278 where: short stacking energy: -107.991 Base-Backbone interact. energy: 2.183 local terms energy: -146.223333 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -16.773 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: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -943.489738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.489738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.089738 (E_RNA) where: Base-Base interactions energy: -534.828 where: short stacking energy: -234.346 Base-Backbone interact. energy: -1.668 local terms energy: -257.594103 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: -149.400 (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: 16 Temperature: 0.950000 Total energy: -866.812555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.812555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.812555 (E_RNA) where: Base-Base interactions energy: -520.762 where: short stacking energy: -195.051 Base-Backbone interact. energy: -1.332 local terms energy: -218.718538 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -859.456978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.456978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.456978 (E_RNA) where: Base-Base interactions energy: -501.827 where: short stacking energy: -217.564 Base-Backbone interact. energy: -1.906 local terms energy: -238.724228 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -767.328937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.328937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.928937 (E_RNA) where: Base-Base interactions energy: -463.540 where: short stacking energy: -193.900 Base-Backbone interact. energy: -1.790 local terms energy: -224.598062 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -50.930 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -805.404556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.404556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.004556 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -176.541 Base-Backbone interact. energy: -1.643 local terms energy: -219.106712 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: -140.400 (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: 16 Temperature: 1.150000 Total energy: -695.798069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.798069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.598069 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -192.304 Base-Backbone interact. energy: -0.068 local terms energy: -195.626831 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -46.894 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -701.813283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.813283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613283 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -156.273 Base-Backbone interact. energy: -1.167 local terms energy: -205.288877 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -663.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884050 (E_RNA) where: Base-Base interactions energy: -357.791 where: short stacking energy: -162.476 Base-Backbone interact. energy: -2.499 local terms energy: -211.594042 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -479.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.634029 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -109.536 Base-Backbone interact. energy: -1.590 local terms energy: -162.918309 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -15.189 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -420.010604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.810604 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -110.149 Base-Backbone interact. energy: 4.707 local terms energy: -160.371142 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -14.231 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -940.169529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.169529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.969529 (E_RNA) where: Base-Base interactions energy: -528.022 where: short stacking energy: -227.704 Base-Backbone interact. energy: -1.772 local terms energy: -259.175908 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: -151.200 (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: 17 Temperature: 0.950000 Total energy: -920.833763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.833763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.033763 (E_RNA) where: Base-Base interactions energy: -546.628 where: short stacking energy: -242.607 Base-Backbone interact. energy: -1.282 local terms energy: -254.123817 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -57.895 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -859.776360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.776360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.376360 (E_RNA) where: Base-Base interactions energy: -512.236 where: short stacking energy: -210.611 Base-Backbone interact. energy: -3.334 local terms energy: -221.806202 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -847.703979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.703979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.503979 (E_RNA) where: Base-Base interactions energy: -491.441 where: short stacking energy: -197.761 Base-Backbone interact. energy: -3.345 local terms energy: -210.718458 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: -142.200 (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: 17 Temperature: 1.100000 Total energy: -753.959388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.959388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.559388 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -200.115 Base-Backbone interact. energy: 2.274 local terms energy: -222.262151 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -52.222 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -763.226516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.226516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.226516 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -179.624 Base-Backbone interact. energy: -0.232 local terms energy: -222.378793 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -579.798587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198587 (E_RNA) where: Base-Base interactions energy: -325.189 where: short stacking energy: -135.991 Base-Backbone interact. energy: 1.344 local terms energy: -189.352765 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -639.565245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.565245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365245 (E_RNA) where: Base-Base interactions energy: -355.104 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.818 local terms energy: -195.443170 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -477.981584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.181584 (E_RNA) where: Base-Base interactions energy: -239.008 where: short stacking energy: -106.644 Base-Backbone interact. energy: 0.137 local terms energy: -174.311142 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -381.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.390021 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -94.165 Base-Backbone interact. energy: 1.419 local terms energy: -158.360613 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -949.847320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.847320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.647320 (E_RNA) where: Base-Base interactions energy: -552.974 where: short stacking energy: -233.384 Base-Backbone interact. energy: 0.144 local terms energy: -245.816947 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: -151.200 (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: 18 Temperature: 0.950000 Total energy: -881.411248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.411248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.011248 (E_RNA) where: Base-Base interactions energy: -519.400 where: short stacking energy: -206.166 Base-Backbone interact. energy: -2.351 local terms energy: -246.260236 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -854.999977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.999977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.999977 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -203.452 Base-Backbone interact. energy: -2.807 local terms energy: -213.445779 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -843.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.255831 (E_RNA) where: Base-Base interactions energy: -503.416 where: short stacking energy: -189.512 Base-Backbone interact. energy: -2.190 local terms energy: -213.649033 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: -124.200 (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: 18 Temperature: 1.100000 Total energy: -784.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.880574 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.787 local terms energy: -202.497369 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -648.393796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.393796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193796 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -185.473 Base-Backbone interact. energy: -0.556 local terms energy: -219.372065 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -46.699 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -647.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313430 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -161.460 Base-Backbone interact. energy: -1.224 local terms energy: -195.588589 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -559.998470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.998470 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -149.628 Base-Backbone interact. energy: -1.521 local terms energy: -168.986751 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -26.507 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -537.529796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.529796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329796 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -118.308 Base-Backbone interact. energy: 0.379 local terms energy: -184.220755 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -483.563504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.563504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.363504 (E_RNA) where: Base-Base interactions energy: -250.809 where: short stacking energy: -99.656 Base-Backbone interact. energy: -1.363 local terms energy: -152.192036 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -13.842 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -948.710873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.710873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.510873 (E_RNA) where: Base-Base interactions energy: -539.324 where: short stacking energy: -221.147 Base-Backbone interact. energy: 0.049 local terms energy: -258.235629 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: -151.200 (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: 19 Temperature: 0.950000 Total energy: -876.064221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.064221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.064221 (E_RNA) where: Base-Base interactions energy: -500.597 where: short stacking energy: -213.052 Base-Backbone interact. energy: -3.555 local terms energy: -227.912713 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -882.656351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.656351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.256351 (E_RNA) where: Base-Base interactions energy: -519.436 where: short stacking energy: -224.716 Base-Backbone interact. energy: -0.588 local terms energy: -249.231882 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -817.928238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.928238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.528238 (E_RNA) where: Base-Base interactions energy: -474.843 where: short stacking energy: -186.639 Base-Backbone interact. energy: -3.425 local terms energy: -217.260034 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -820.741385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.741385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.941385 (E_RNA) where: Base-Base interactions energy: -462.964 where: short stacking energy: -207.631 Base-Backbone interact. energy: 1.137 local terms energy: -222.114289 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -47.286 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -673.935261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.935261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135261 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -165.055 Base-Backbone interact. energy: -1.573 local terms energy: -226.833552 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -635.076954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.076954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276954 (E_RNA) where: Base-Base interactions energy: -347.602 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.504 local terms energy: -204.170948 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -39.474 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -574.424266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424266 (E_RNA) where: Base-Base interactions energy: -299.709 where: short stacking energy: -139.920 Base-Backbone interact. energy: 2.197 local terms energy: -177.912107 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -530.026777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.426777 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -138.610 Base-Backbone interact. energy: -1.487 local terms energy: -181.166368 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -494.405638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.405638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.005638 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.427 local terms energy: -159.498663 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -25.425 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -961.387958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.387958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.787958 (E_RNA) where: Base-Base interactions energy: -551.821 where: short stacking energy: -246.237 Base-Backbone interact. energy: -1.529 local terms energy: -260.438308 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -886.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.576262 (E_RNA) where: Base-Base interactions energy: -489.867 where: short stacking energy: -193.680 Base-Backbone interact. energy: -5.234 local terms energy: -247.475193 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -866.135291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.135291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.535291 (E_RNA) where: Base-Base interactions energy: -538.582 where: short stacking energy: -209.206 Base-Backbone interact. energy: -1.705 local terms energy: -214.248279 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -808.908373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.908373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.708373 (E_RNA) where: Base-Base interactions energy: -462.519 where: short stacking energy: -159.041 Base-Backbone interact. energy: -2.510 local terms energy: -210.679163 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: -133.200 (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: 20 Temperature: 1.100000 Total energy: -802.406607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.406607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.006607 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -197.078 Base-Backbone interact. energy: -0.935 local terms energy: -226.384867 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: -131.400 (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: -705.665559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.665559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.065559 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -175.246 Base-Backbone interact. energy: -1.564 local terms energy: -206.402539 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -634.826638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.826638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.426638 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -159.356 Base-Backbone interact. energy: -1.682 local terms energy: -199.821848 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -40.837 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -654.620134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.620134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020134 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -146.808 Base-Backbone interact. energy: 0.321 local terms energy: -162.860500 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -541.355978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.155978 (E_RNA) where: Base-Base interactions energy: -279.917 where: short stacking energy: -133.486 Base-Backbone interact. energy: 1.787 local terms energy: -184.025908 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -552.709359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.709359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309359 (E_RNA) where: Base-Base interactions energy: -282.895 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.586 local terms energy: -182.828253 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -22.059 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -958.806786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.806786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.406786 (E_RNA) where: Base-Base interactions energy: -553.615 where: short stacking energy: -245.635 Base-Backbone interact. energy: 0.766 local terms energy: -256.558548 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -905.679648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.679648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.079648 (E_RNA) where: Base-Base interactions energy: -520.847 where: short stacking energy: -210.081 Base-Backbone interact. energy: 0.577 local terms energy: -246.810305 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -138.600 (S_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: 21 Temperature: 1.000000 Total energy: -886.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.525607 (E_RNA) where: Base-Base interactions energy: -525.985 where: short stacking energy: -239.773 Base-Backbone interact. energy: 2.208 local terms energy: -245.748220 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -820.029954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.029954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.829954 (E_RNA) where: Base-Base interactions energy: -455.574 where: short stacking energy: -186.864 Base-Backbone interact. energy: -1.090 local terms energy: -221.165552 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: -142.200 (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: 21 Temperature: 1.100000 Total energy: -805.129223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.129223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.729223 (E_RNA) where: Base-Base interactions energy: -455.850 where: short stacking energy: -194.695 Base-Backbone interact. energy: 0.696 local terms energy: -218.574610 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: -131.400 (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: 21 Temperature: 1.150000 Total energy: -659.878618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.878618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.278618 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -177.472 Base-Backbone interact. energy: -0.788 local terms energy: -206.231267 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -614.687075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.687075 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -162.585 Base-Backbone interact. energy: -1.750 local terms energy: -181.353477 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -32.231 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -676.972520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.972520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372520 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.522 local terms energy: -201.624307 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -546.067380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.467380 (E_RNA) where: Base-Base interactions energy: -286.653 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.668 local terms energy: -183.146317 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -612.651443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.651443 (E_RNA) where: Base-Base interactions energy: -344.720 where: short stacking energy: -162.836 Base-Backbone interact. energy: 5.184 local terms energy: -174.114966 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -961.321283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.321283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.121283 (E_RNA) where: Base-Base interactions energy: -550.188 where: short stacking energy: -234.752 Base-Backbone interact. energy: -2.701 local terms energy: -257.232291 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: -151.200 (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: 22 Temperature: 0.950000 Total energy: -899.482009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.482009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.482009 (E_RNA) where: Base-Base interactions energy: -508.384 where: short stacking energy: -209.147 Base-Backbone interact. energy: -3.970 local terms energy: -243.128188 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: -144.000 (S_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: 22 Temperature: 1.000000 Total energy: -850.316679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.316679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.916679 (E_RNA) where: Base-Base interactions energy: -458.784 where: short stacking energy: -184.765 Base-Backbone interact. energy: -2.534 local terms energy: -239.598421 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: -149.400 (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: 22 Temperature: 1.050000 Total energy: -854.080535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.080535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.880535 (E_RNA) where: Base-Base interactions energy: -502.918 where: short stacking energy: -216.133 Base-Backbone interact. energy: 0.615 local terms energy: -236.577806 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -59.156 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -805.916133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.916133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.316133 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -195.378 Base-Backbone interact. energy: -0.314 local terms energy: -196.629023 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -716.878398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.878398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.278398 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -190.050 Base-Backbone interact. energy: 4.872 local terms energy: -208.383060 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -702.327060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.327060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927060 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -169.317 Base-Backbone interact. energy: -1.128 local terms energy: -210.527756 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -36.637 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -702.881082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.881082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481082 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -163.246 Base-Backbone interact. energy: -1.479 local terms energy: -189.356193 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -31.341 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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -626.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.783395 (E_RNA) where: Base-Base interactions energy: -352.366 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.590 local terms energy: -167.826602 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -522.646215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.446215 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -116.592 Base-Backbone interact. energy: 0.819 local terms energy: -155.511992 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -14.638 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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -958.307068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.907068 (E_RNA) where: Base-Base interactions energy: -560.997 where: short stacking energy: -240.298 Base-Backbone interact. energy: -1.572 local terms energy: -246.337619 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -917.753468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.753468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.953468 (E_RNA) where: Base-Base interactions energy: -538.831 where: short stacking energy: -233.491 Base-Backbone interact. energy: 0.922 local terms energy: -243.044061 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: -136.800 (S_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: 23 Temperature: 1.000000 Total energy: -874.160098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.960098 (E_RNA) where: Base-Base interactions energy: -490.922 where: short stacking energy: -213.787 Base-Backbone interact. energy: -0.356 local terms energy: -231.681683 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -151.200 (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: 23 Temperature: 1.050000 Total energy: -865.453119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.453119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.053119 (E_RNA) where: Base-Base interactions energy: -508.911 where: short stacking energy: -212.409 Base-Backbone interact. energy: -4.492 local terms energy: -238.650670 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -820.247456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.247456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.247456 (E_RNA) where: Base-Base interactions energy: -456.603 where: short stacking energy: -175.712 Base-Backbone interact. energy: 2.021 local terms energy: -221.665690 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: -144.000 (S_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: -719.385081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.385081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.785081 (E_RNA) where: Base-Base interactions energy: -406.796 where: short stacking energy: -178.332 Base-Backbone interact. energy: -1.896 local terms energy: -217.093025 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -722.162448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.162448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562448 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -182.345 Base-Backbone interact. energy: -1.044 local terms energy: -213.568717 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -43.119 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -680.527470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.527470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127470 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.629 local terms energy: -195.940685 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -36.256 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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -660.694772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.694772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494772 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -167.379 Base-Backbone interact. energy: -1.249 local terms energy: -191.883695 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -530.366605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.966605 (E_RNA) where: Base-Base interactions energy: -288.354 where: short stacking energy: -119.481 Base-Backbone interact. energy: -2.310 local terms energy: -162.302410 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -9.474 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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -971.326241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.326241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.126241 (E_RNA) where: Base-Base interactions energy: -563.576 where: short stacking energy: -245.695 Base-Backbone interact. energy: -0.360 local terms energy: -256.190609 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: -151.200 (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: 24 Temperature: 0.950000 Total energy: -888.256842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.256842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.856842 (E_RNA) where: Base-Base interactions energy: -512.799 where: short stacking energy: -208.471 Base-Backbone interact. energy: 2.598 local terms energy: -237.655927 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: -140.400 (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: 24 Temperature: 1.000000 Total energy: -871.224423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.224423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.224423 (E_RNA) where: Base-Base interactions energy: -489.387 where: short stacking energy: -205.987 Base-Backbone interact. energy: -1.693 local terms energy: -236.145036 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -868.800323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.800323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.000323 (E_RNA) where: Base-Base interactions energy: -525.708 where: short stacking energy: -216.081 Base-Backbone interact. energy: 3.467 local terms energy: -227.759174 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -53.029 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -845.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.112395 (E_RNA) where: Base-Base interactions energy: -477.875 where: short stacking energy: -206.767 Base-Backbone interact. energy: -1.738 local terms energy: -223.498877 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -142.200 (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: 24 Temperature: 1.150000 Total energy: -753.583178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.583178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.983178 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -199.796 Base-Backbone interact. energy: -0.323 local terms energy: -205.069296 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -725.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297925 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -170.341 Base-Backbone interact. energy: 0.242 local terms energy: -211.319686 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -685.850354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.850354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450354 (E_RNA) where: Base-Base interactions energy: -360.599 where: short stacking energy: -150.886 Base-Backbone interact. energy: 1.720 local terms energy: -213.571023 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -36.360 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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -688.618991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.618991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018991 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -167.003 Base-Backbone interact. energy: 0.354 local terms energy: -181.063675 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -31.683 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: 24 Temperature: 1.350000 Total energy: -630.894610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.494610 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -157.400 Base-Backbone interact. energy: -1.444 local terms energy: -171.302007 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -26.231 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -955.014406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.014406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.814406 (E_RNA) where: Base-Base interactions energy: -549.704 where: short stacking energy: -247.405 Base-Backbone interact. energy: -1.399 local terms energy: -252.712028 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: -151.200 (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: 25 Temperature: 0.950000 Total energy: -890.144973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.144973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.344973 (E_RNA) where: Base-Base interactions energy: -505.548 where: short stacking energy: -214.281 Base-Backbone interact. energy: -2.697 local terms energy: -236.100181 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: -145.800 (S_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: 25 Temperature: 1.000000 Total energy: -904.768055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.768055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.168055 (E_RNA) where: Base-Base interactions energy: -520.917 where: short stacking energy: -206.849 Base-Backbone interact. energy: -1.605 local terms energy: -234.645987 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -863.663833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.663833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.663833 (E_RNA) where: Base-Base interactions energy: -533.386 where: short stacking energy: -207.570 Base-Backbone interact. energy: 0.342 local terms energy: -213.619473 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -57.322 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -816.729690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.729690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.129690 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -196.251 Base-Backbone interact. energy: 0.184 local terms energy: -219.333911 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: -138.600 (S_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: 25 Temperature: 1.150000 Total energy: -741.487985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.487985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.087985 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -164.445 Base-Backbone interact. energy: 6.519 local terms energy: -221.294585 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -45.908 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -718.573713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.573713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.973713 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.309 local terms energy: -199.800063 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -727.752236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.752236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352236 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.224 local terms energy: -203.026321 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -131.400 (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: 25 Temperature: 1.300000 Total energy: -715.552602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.552602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352602 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -190.799 Base-Backbone interact. energy: 0.672 local terms energy: -207.910719 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -54.011 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -669.899350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.899350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.499350 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.993 local terms energy: -166.182843 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -980.939116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.939116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.539116 (E_RNA) where: Base-Base interactions energy: -559.713 where: short stacking energy: -240.584 Base-Backbone interact. energy: 0.391 local terms energy: -263.216709 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -889.981447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.981447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781447 (E_RNA) where: Base-Base interactions energy: -506.467 where: short stacking energy: -215.773 Base-Backbone interact. energy: -3.156 local terms energy: -238.158546 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: -142.200 (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: 26 Temperature: 1.000000 Total energy: -900.855267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.855267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.655267 (E_RNA) where: Base-Base interactions energy: -517.107 where: short stacking energy: -199.646 Base-Backbone interact. energy: -1.389 local terms energy: -231.159143 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: -151.200 (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: 26 Temperature: 1.050000 Total energy: -868.767674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.767674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.767674 (E_RNA) where: Base-Base interactions energy: -513.245 where: short stacking energy: -227.604 Base-Backbone interact. energy: -0.858 local terms energy: -237.664517 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -64.555 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -821.971955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.971955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.571955 (E_RNA) where: Base-Base interactions energy: -453.719 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.510 local terms energy: -218.342512 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: -149.400 (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: 26 Temperature: 1.150000 Total energy: -744.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.146270 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -196.511 Base-Backbone interact. energy: -0.399 local terms energy: -209.540246 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -47.834 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -755.405727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.405727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805727 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -167.136 Base-Backbone interact. energy: -1.764 local terms energy: -196.746091 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: -138.600 (S_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: -694.433356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.433356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433356 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -171.015 Base-Backbone interact. energy: -2.375 local terms energy: -211.525985 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -37.433 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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -704.197660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197660 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -173.617 Base-Backbone interact. energy: -2.410 local terms energy: -175.437071 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -33.063 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -666.046272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.046272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846272 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.459 local terms energy: -195.331194 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.192 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -992.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.429979 (E_RNA) where: Base-Base interactions energy: -571.322 where: short stacking energy: -241.905 Base-Backbone interact. energy: -1.191 local terms energy: -262.917149 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -913.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.868421 (E_RNA) where: Base-Base interactions energy: -533.097 where: short stacking energy: -209.545 Base-Backbone interact. energy: -5.035 local terms energy: -231.736054 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: -144.000 (S_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: 27 Temperature: 1.000000 Total energy: -927.530200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.530200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.330200 (E_RNA) where: Base-Base interactions energy: -527.720 where: short stacking energy: -224.554 Base-Backbone interact. energy: -2.042 local terms energy: -255.567841 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: -142.200 (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: 27 Temperature: 1.050000 Total energy: -835.169882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.169882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.169882 (E_RNA) where: Base-Base interactions energy: -470.461 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.703 local terms energy: -220.005486 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -847.283256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.283256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.483256 (E_RNA) where: Base-Base interactions energy: -498.784 where: short stacking energy: -209.019 Base-Backbone interact. energy: -1.365 local terms energy: -228.335091 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -820.894276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.894276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.294276 (E_RNA) where: Base-Base interactions energy: -455.581 where: short stacking energy: -191.385 Base-Backbone interact. energy: -0.496 local terms energy: -217.216478 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -740.285325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.285325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.885325 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -190.588 Base-Backbone interact. energy: -1.814 local terms energy: -213.138738 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -43.398 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -809.263249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.263249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.863249 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -181.691 Base-Backbone interact. energy: -0.990 local terms energy: -200.951924 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -158.400 (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: 27 Temperature: 1.300000 Total energy: -678.822679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.822679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622679 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -181.321 Base-Backbone interact. energy: -0.552 local terms energy: -171.505532 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -39.150 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -660.044465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.044465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.644465 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -137.310 Base-Backbone interact. energy: -3.206 local terms energy: -176.627231 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -31.437 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -986.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.971945 (E_RNA) where: Base-Base interactions energy: -569.198 where: short stacking energy: -247.603 Base-Backbone interact. energy: 0.242 local terms energy: -259.016600 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -927.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.296456 (E_RNA) where: Base-Base interactions energy: -532.072 where: short stacking energy: -225.333 Base-Backbone interact. energy: -2.254 local terms energy: -246.970597 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: -145.800 (S_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: 28 Temperature: 1.000000 Total energy: -923.254651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.254651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.654651 (E_RNA) where: Base-Base interactions energy: -521.866 where: short stacking energy: -214.602 Base-Backbone interact. energy: -0.519 local terms energy: -253.269696 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -72.103 Dist. restrs. and SS energy: -147.600 (S_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: 28 Temperature: 1.050000 Total energy: -834.202987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.202987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.602987 (E_RNA) where: Base-Base interactions energy: -465.009 where: short stacking energy: -179.188 Base-Backbone interact. energy: -1.005 local terms energy: -220.588396 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -848.822366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.822366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.222366 (E_RNA) where: Base-Base interactions energy: -483.050 where: short stacking energy: -197.648 Base-Backbone interact. energy: -3.960 local terms energy: -223.212131 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -821.553279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.553279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.753279 (E_RNA) where: Base-Base interactions energy: -477.864 where: short stacking energy: -201.816 Base-Backbone interact. energy: -0.501 local terms energy: -224.388478 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -881.034230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.034230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.834230 (E_RNA) where: Base-Base interactions energy: -498.829 where: short stacking energy: -206.237 Base-Backbone interact. energy: 1.920 local terms energy: -214.924713 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: -169.200 (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: 28 Temperature: 1.250000 Total energy: -708.561574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.561574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161574 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -178.323 Base-Backbone interact. energy: -2.334 local terms energy: -174.683789 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -39.052 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -699.083637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.083637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883637 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -161.648 Base-Backbone interact. energy: -2.417 local terms energy: -219.122333 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -656.852723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.852723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452723 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -164.451 Base-Backbone interact. energy: 0.633 local terms energy: -171.441490 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -993.824873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.824873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.224873 (E_RNA) where: Base-Base interactions energy: -573.250 where: short stacking energy: -232.192 Base-Backbone interact. energy: -1.704 local terms energy: -262.270072 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -948.771657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.771657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.371657 (E_RNA) where: Base-Base interactions energy: -562.346 where: short stacking energy: -242.265 Base-Backbone interact. energy: -1.213 local terms energy: -235.813488 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -149.400 (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: 29 Temperature: 1.000000 Total energy: -886.314022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.314022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.314022 (E_RNA) where: Base-Base interactions energy: -497.514 where: short stacking energy: -216.106 Base-Backbone interact. energy: -2.336 local terms energy: -242.463824 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -862.527608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.527608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.927608 (E_RNA) where: Base-Base interactions energy: -489.227 where: short stacking energy: -199.377 Base-Backbone interact. energy: -1.577 local terms energy: -242.124132 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -826.131992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.131992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.531992 (E_RNA) where: Base-Base interactions energy: -449.500 where: short stacking energy: -163.427 Base-Backbone interact. energy: -2.204 local terms energy: -217.828442 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -925.149016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.149016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.149016 (E_RNA) where: Base-Base interactions energy: -528.827 where: short stacking energy: -210.101 Base-Backbone interact. energy: 0.547 local terms energy: -225.869424 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -838.384350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.584350 (E_RNA) where: Base-Base interactions energy: -492.546 where: short stacking energy: -210.401 Base-Backbone interact. energy: -0.526 local terms energy: -226.513255 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -693.774710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.774710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774710 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -158.376 Base-Backbone interact. energy: -1.382 local terms energy: -204.001637 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -659.555370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.555370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355370 (E_RNA) where: Base-Base interactions energy: -353.518 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.756 local terms energy: -199.082101 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -605.243265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.043265 (E_RNA) where: Base-Base interactions energy: -322.613 where: short stacking energy: -140.579 Base-Backbone interact. energy: 2.933 local terms energy: -188.363228 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -29.501 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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -994.743027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.743027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.343027 (E_RNA) where: Base-Base interactions energy: -576.199 where: short stacking energy: -247.535 Base-Backbone interact. energy: -1.198 local terms energy: -258.945844 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: -158.400 (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: 30 Temperature: 0.950000 Total energy: -964.219490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.219490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.419490 (E_RNA) where: Base-Base interactions energy: -551.480 where: short stacking energy: -231.057 Base-Backbone interact. energy: -1.269 local terms energy: -256.670301 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -915.048115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.048115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.048115 (E_RNA) where: Base-Base interactions energy: -522.767 where: short stacking energy: -215.922 Base-Backbone interact. energy: -3.055 local terms energy: -245.225299 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -852.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.894729 (E_RNA) where: Base-Base interactions energy: -476.107 where: short stacking energy: -201.037 Base-Backbone interact. energy: -0.445 local terms energy: -233.342652 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: -142.200 (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: 30 Temperature: 1.100000 Total energy: -934.460762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.460762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.260762 (E_RNA) where: Base-Base interactions energy: -519.056 where: short stacking energy: -213.763 Base-Backbone interact. energy: -0.302 local terms energy: -236.903229 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: -178.200 (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: 30 Temperature: 1.150000 Total energy: -829.787097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.187097 (E_RNA) where: Base-Base interactions energy: -460.315 where: short stacking energy: -174.359 Base-Backbone interact. energy: -2.168 local terms energy: -210.703900 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: -156.600 (S_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: 30 Temperature: 1.200000 Total energy: -819.246161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.246161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.846161 (E_RNA) where: Base-Base interactions energy: -495.042 where: short stacking energy: -213.680 Base-Backbone interact. energy: -0.910 local terms energy: -209.894456 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -53.739 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: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -709.567200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.567200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967200 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.592 local terms energy: -202.098559 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -687.730860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.730860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330860 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -144.186 Base-Backbone interact. energy: 1.753 local terms energy: -197.872790 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -39.590 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -640.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844390 (E_RNA) where: Base-Base interactions energy: -341.321 where: short stacking energy: -142.007 Base-Backbone interact. energy: 1.996 local terms energy: -205.518811 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -996.537900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.537900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.137900 (E_RNA) where: Base-Base interactions energy: -568.973 where: short stacking energy: -251.058 Base-Backbone interact. energy: -1.879 local terms energy: -267.285490 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -70.515 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -932.651525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.651525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.451525 (E_RNA) where: Base-Base interactions energy: -537.818 where: short stacking energy: -221.602 Base-Backbone interact. energy: -0.848 local terms energy: -251.786143 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: -142.200 (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: 31 Temperature: 1.000000 Total energy: -936.335329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.335329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.735329 (E_RNA) where: Base-Base interactions energy: -556.699 where: short stacking energy: -224.732 Base-Backbone interact. energy: 0.133 local terms energy: -223.169162 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -988.856585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.856585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.856585 (E_RNA) where: Base-Base interactions energy: -559.043 where: short stacking energy: -251.415 Base-Backbone interact. energy: -0.641 local terms energy: -258.172173 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -854.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.598935 (E_RNA) where: Base-Base interactions energy: -474.354 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.278 local terms energy: -237.967603 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: -142.200 (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: 31 Temperature: 1.150000 Total energy: -829.799403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.599403 (E_RNA) where: Base-Base interactions energy: -475.989 where: short stacking energy: -188.321 Base-Backbone interact. energy: 0.754 local terms energy: -194.364290 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: -160.200 (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: 31 Temperature: 1.200000 Total energy: -798.037143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.037143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.837143 (E_RNA) where: Base-Base interactions energy: -482.777 where: short stacking energy: -195.074 Base-Backbone interact. energy: -1.607 local terms energy: -198.453332 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -692.109459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.109459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309459 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -163.514 Base-Backbone interact. energy: -1.455 local terms energy: -196.543924 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.821 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -705.284404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684404 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -174.218 Base-Backbone interact. energy: -1.666 local terms energy: -189.221668 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -34.579 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -643.889290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.889290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089290 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -150.471 Base-Backbone interact. energy: 0.750 local terms energy: -196.954518 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -33.558 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1005.810546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.810546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.410546 (E_RNA) where: Base-Base interactions energy: -591.639 where: short stacking energy: -266.299 Base-Backbone interact. energy: -2.141 local terms energy: -253.630125 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -925.914352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.914352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.114352 (E_RNA) where: Base-Base interactions energy: -535.545 where: short stacking energy: -212.934 Base-Backbone interact. energy: -4.754 local terms energy: -248.815758 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -62.026 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1003.645456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.245456 (E_RNA) where: Base-Base interactions energy: -567.846 where: short stacking energy: -238.591 Base-Backbone interact. energy: -2.493 local terms energy: -256.907060 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -66.706 Dist. restrs. and SS energy: -176.400 (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: 32 Temperature: 1.050000 Total energy: -926.555601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.555601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.755601 (E_RNA) where: Base-Base interactions energy: -535.815 where: short stacking energy: -223.731 Base-Backbone interact. energy: 0.815 local terms energy: -236.755979 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -893.353550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.353550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.553550 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -206.125 Base-Backbone interact. energy: 1.501 local terms energy: -225.344383 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -807.087442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.087442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.687442 (E_RNA) where: Base-Base interactions energy: -458.020 where: short stacking energy: -194.164 Base-Backbone interact. energy: 0.511 local terms energy: -209.178318 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: -140.400 (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: 32 Temperature: 1.200000 Total energy: -806.375333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.375333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.575333 (E_RNA) where: Base-Base interactions energy: -493.345 where: short stacking energy: -183.800 Base-Backbone interact. energy: -1.415 local terms energy: -192.815853 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -686.689387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.689387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289387 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -171.799 Base-Backbone interact. energy: -1.661 local terms energy: -197.637683 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -40.563 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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -682.957655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.957655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557655 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.871 local terms energy: -180.951105 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -34.339 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -662.655011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.655011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.855011 (E_RNA) where: Base-Base interactions energy: -338.900 where: short stacking energy: -153.344 Base-Backbone interact. energy: -1.452 local terms energy: -203.502967 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -37.920 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1004.485567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.485567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.085567 (E_RNA) where: Base-Base interactions energy: -575.026 where: short stacking energy: -255.941 Base-Backbone interact. energy: 0.908 local terms energy: -271.967635 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: -158.400 (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: 33 Temperature: 0.950000 Total energy: -1028.319630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.319630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.519630 (E_RNA) where: Base-Base interactions energy: -599.012 where: short stacking energy: -259.503 Base-Backbone interact. energy: -1.535 local terms energy: -254.972871 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -72.996 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -890.186019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.186019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.986019 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -229.483 Base-Backbone interact. energy: -1.415 local terms energy: -240.122554 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -57.754 Dist. restrs. and SS energy: -142.200 (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: 33 Temperature: 1.050000 Total energy: -922.697489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.697489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.897489 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -226.220 Base-Backbone interact. energy: 0.207 local terms energy: -224.136692 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: -163.800 (S_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: 33 Temperature: 1.100000 Total energy: -904.368205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.368205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.568205 (E_RNA) where: Base-Base interactions energy: -513.893 where: short stacking energy: -195.958 Base-Backbone interact. energy: -2.019 local terms energy: -224.656430 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -816.568061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.568061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.368061 (E_RNA) where: Base-Base interactions energy: -459.638 where: short stacking energy: -190.213 Base-Backbone interact. energy: -0.324 local terms energy: -214.406001 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -142.200 (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: 33 Temperature: 1.200000 Total energy: -809.476650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.476650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.876650 (E_RNA) where: Base-Base interactions energy: -481.630 where: short stacking energy: -187.830 Base-Backbone interact. energy: -3.625 local terms energy: -194.621065 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: -129.600 (S_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: 33 Temperature: 1.250000 Total energy: -759.726453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.726453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.126453 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -171.990 Base-Backbone interact. energy: 0.026 local terms energy: -201.491474 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: -138.600 (S_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: 33 Temperature: 1.300000 Total energy: -684.211117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.211117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611117 (E_RNA) where: Base-Base interactions energy: -363.327 where: short stacking energy: -155.520 Base-Backbone interact. energy: 2.541 local terms energy: -211.825809 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -41.605 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -769.976759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.976759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.376759 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -170.048 Base-Backbone interact. energy: 1.060 local terms energy: -198.569485 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -147.600 (S_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: 34 Temperature: 0.900000 Total energy: -1047.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.958099 (E_RNA) where: Base-Base interactions energy: -605.358 where: short stacking energy: -245.004 Base-Backbone interact. energy: -0.403 local terms energy: -267.196736 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: -174.600 (S_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: 34 Temperature: 0.950000 Total energy: -995.223295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.223295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.423295 (E_RNA) where: Base-Base interactions energy: -557.970 where: short stacking energy: -236.573 Base-Backbone interact. energy: -1.327 local terms energy: -272.125748 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -953.018773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.018773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.818773 (E_RNA) where: Base-Base interactions energy: -541.763 where: short stacking energy: -218.763 Base-Backbone interact. energy: -0.646 local terms energy: -241.409066 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: -169.200 (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: 34 Temperature: 1.050000 Total energy: -885.582539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.582539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.582539 (E_RNA) where: Base-Base interactions energy: -516.699 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.712 local terms energy: -224.171927 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: -144.000 (S_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: 34 Temperature: 1.100000 Total energy: -895.397723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.397723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.597723 (E_RNA) where: Base-Base interactions energy: -503.319 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.860 local terms energy: -227.418186 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -825.257220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.257220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857220 (E_RNA) where: Base-Base interactions energy: -475.770 where: short stacking energy: -192.164 Base-Backbone interact. energy: -1.660 local terms energy: -207.426436 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: -140.400 (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: 34 Temperature: 1.200000 Total energy: -769.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.405653 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -171.586 Base-Backbone interact. energy: 1.865 local terms energy: -190.500675 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: -142.200 (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: 34 Temperature: 1.250000 Total energy: -747.122438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.122438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.722438 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -171.223 Base-Backbone interact. energy: 2.850 local terms energy: -203.548480 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -40.787 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -781.329912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.329912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.129912 (E_RNA) where: Base-Base interactions energy: -455.742 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.048 local terms energy: -174.339555 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -151.200 (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: 34 Temperature: 1.350000 Total energy: -670.970925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.970925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570925 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -157.014 Base-Backbone interact. energy: 0.650 local terms energy: -185.224916 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -43.879 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1049.525787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.525787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.725787 (E_RNA) where: Base-Base interactions energy: -608.834 where: short stacking energy: -266.589 Base-Backbone interact. energy: -0.795 local terms energy: -267.097097 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -75.639 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -992.083613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.083613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.483613 (E_RNA) where: Base-Base interactions energy: -570.266 where: short stacking energy: -235.162 Base-Backbone interact. energy: -0.739 local terms energy: -255.478393 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -962.681340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.681340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.881340 (E_RNA) where: Base-Base interactions energy: -549.613 where: short stacking energy: -232.603 Base-Backbone interact. energy: -1.202 local terms energy: -239.065739 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: -172.800 (S_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: 35 Temperature: 1.050000 Total energy: -903.489387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.489387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.689387 (E_RNA) where: Base-Base interactions energy: -502.866 where: short stacking energy: -197.288 Base-Backbone interact. energy: -1.899 local terms energy: -234.925010 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: -163.800 (S_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: 35 Temperature: 1.100000 Total energy: -856.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.653276 (E_RNA) where: Base-Base interactions energy: -474.611 where: short stacking energy: -199.105 Base-Backbone interact. energy: -2.688 local terms energy: -237.353917 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: -142.200 (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: 35 Temperature: 1.150000 Total energy: -838.355102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.355102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.755102 (E_RNA) where: Base-Base interactions energy: -470.986 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.372 local terms energy: -219.396757 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -786.287177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.287177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.287177 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.234 local terms energy: -207.629358 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -153.000 (S_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: -849.145820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.145820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.945820 (E_RNA) where: Base-Base interactions energy: -480.625 where: short stacking energy: -200.871 Base-Backbone interact. energy: -0.444 local terms energy: -216.877112 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: -151.200 (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: 35 Temperature: 1.300000 Total energy: -701.096753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.096753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096753 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.414 local terms energy: -192.081770 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.304 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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -670.262647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.262647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062647 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.992 local terms energy: -161.231805 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -36.670 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1018.406933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.406933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.206933 (E_RNA) where: Base-Base interactions energy: -580.466 where: short stacking energy: -244.703 Base-Backbone interact. energy: -1.995 local terms energy: -266.746867 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: -169.200 (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: 36 Temperature: 0.950000 Total energy: -1030.563131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.563131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.963131 (E_RNA) where: Base-Base interactions energy: -580.932 where: short stacking energy: -244.490 Base-Backbone interact. energy: -1.457 local terms energy: -273.574263 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: -174.600 (S_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: 36 Temperature: 1.000000 Total energy: -926.876148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.076148 (E_RNA) where: Base-Base interactions energy: -526.565 where: short stacking energy: -214.256 Base-Backbone interact. energy: -2.058 local terms energy: -234.452954 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: -163.800 (S_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: 36 Temperature: 1.050000 Total energy: -941.769535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.769535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.569535 (E_RNA) where: Base-Base interactions energy: -533.387 where: short stacking energy: -194.266 Base-Backbone interact. energy: -0.892 local terms energy: -238.290259 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: -169.200 (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: 36 Temperature: 1.100000 Total energy: -859.888284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.888284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088284 (E_RNA) where: Base-Base interactions energy: -484.261 where: short stacking energy: -209.919 Base-Backbone interact. energy: 4.450 local terms energy: -225.277049 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: -154.800 (S_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: 36 Temperature: 1.150000 Total energy: -831.119191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.119191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.119191 (E_RNA) where: Base-Base interactions energy: -484.786 where: short stacking energy: -200.926 Base-Backbone interact. energy: 2.002 local terms energy: -204.335507 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -876.393063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.393063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.793063 (E_RNA) where: Base-Base interactions energy: -487.188 where: short stacking energy: -201.871 Base-Backbone interact. energy: 1.862 local terms energy: -243.467147 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -777.463001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.463001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.463001 (E_RNA) where: Base-Base interactions energy: -428.573 where: short stacking energy: -157.780 Base-Backbone interact. energy: -2.259 local terms energy: -202.631499 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: -144.000 (S_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: 36 Temperature: 1.300000 Total energy: -694.592146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.592146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392146 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -160.526 Base-Backbone interact. energy: 1.807 local terms energy: -181.819483 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -35.698 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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -668.764733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.764733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164733 (E_RNA) where: Base-Base interactions energy: -378.972 where: short stacking energy: -146.174 Base-Backbone interact. energy: -2.631 local terms energy: -175.562386 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -29.948 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1040.754900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.354900 (E_RNA) where: Base-Base interactions energy: -599.743 where: short stacking energy: -263.706 Base-Backbone interact. energy: -1.824 local terms energy: -271.787726 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: -167.400 (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: 37 Temperature: 0.950000 Total energy: -1032.164778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.164778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.364778 (E_RNA) where: Base-Base interactions energy: -601.775 where: short stacking energy: -242.849 Base-Backbone interact. energy: -0.551 local terms energy: -257.038998 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -925.010566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.010566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.410566 (E_RNA) where: Base-Base interactions energy: -518.902 where: short stacking energy: -210.267 Base-Backbone interact. energy: -1.243 local terms energy: -230.265479 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -924.544678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.544678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.544678 (E_RNA) where: Base-Base interactions energy: -526.795 where: short stacking energy: -196.147 Base-Backbone interact. energy: -1.229 local terms energy: -225.520782 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -864.138295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.138295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.738295 (E_RNA) where: Base-Base interactions energy: -508.193 where: short stacking energy: -204.614 Base-Backbone interact. energy: -1.083 local terms energy: -196.461806 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: -158.400 (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: 37 Temperature: 1.150000 Total energy: -900.728814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.728814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.928814 (E_RNA) where: Base-Base interactions energy: -515.690 where: short stacking energy: -214.488 Base-Backbone interact. energy: -0.374 local terms energy: -229.864897 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: -154.800 (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: 37 Temperature: 1.200000 Total energy: -826.005481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.005481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.805481 (E_RNA) where: Base-Base interactions energy: -489.250 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.035 local terms energy: -194.520759 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: -142.200 (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: 37 Temperature: 1.250000 Total energy: -729.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296696 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -166.342 Base-Backbone interact. energy: 0.898 local terms energy: -192.879304 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -32.242 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -749.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359291 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -148.658 Base-Backbone interact. energy: 1.168 local terms energy: -195.225750 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -775.876408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.876408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.876408 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.174 local terms energy: -183.241927 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: -153.000 (S_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: 38 Temperature: 0.900000 Total energy: -1044.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.876903 (E_RNA) where: Base-Base interactions energy: -603.454 where: short stacking energy: -255.088 Base-Backbone interact. energy: -1.905 local terms energy: -266.517976 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: -172.800 (S_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: 38 Temperature: 0.950000 Total energy: -1016.780657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.780657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.580657 (E_RNA) where: Base-Base interactions energy: -589.163 where: short stacking energy: -258.438 Base-Backbone interact. energy: -0.740 local terms energy: -257.678360 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -169.200 (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: 38 Temperature: 1.000000 Total energy: -950.755589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.755589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.555589 (E_RNA) where: Base-Base interactions energy: -550.825 where: short stacking energy: -211.463 Base-Backbone interact. energy: -0.730 local terms energy: -230.000472 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: -169.200 (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: 38 Temperature: 1.050000 Total energy: -940.508410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.908410 (E_RNA) where: Base-Base interactions energy: -539.775 where: short stacking energy: -213.585 Base-Backbone interact. energy: -0.789 local terms energy: -234.344691 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -165.600 (S_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: 38 Temperature: 1.100000 Total energy: -926.836000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.836000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.036000 (E_RNA) where: Base-Base interactions energy: -526.920 where: short stacking energy: -216.993 Base-Backbone interact. energy: -2.178 local terms energy: -242.937911 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -854.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.830656 (E_RNA) where: Base-Base interactions energy: -478.434 where: short stacking energy: -199.721 Base-Backbone interact. energy: -0.553 local terms energy: -214.844186 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -160.200 (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: 38 Temperature: 1.200000 Total energy: -764.668476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.868476 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -173.692 Base-Backbone interact. energy: -1.169 local terms energy: -202.215476 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -39.894 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -823.594546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.594546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.994546 (E_RNA) where: Base-Base interactions energy: -482.352 where: short stacking energy: -197.411 Base-Backbone interact. energy: -2.950 local terms energy: -199.693404 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -799.583172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.583172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.783172 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -178.644 Base-Backbone interact. energy: -0.867 local terms energy: -205.660185 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -154.800 (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: 38 Temperature: 1.350000 Total energy: -702.397126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.397126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397126 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -152.518 Base-Backbone interact. energy: -1.041 local terms energy: -174.242561 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: -144.000 (S_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: 39 Temperature: 0.900000 Total energy: -1044.680578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.680578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.080578 (E_RNA) where: Base-Base interactions energy: -612.161 where: short stacking energy: -254.892 Base-Backbone interact. energy: -0.809 local terms energy: -257.110970 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: -174.600 (S_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: 39 Temperature: 0.950000 Total energy: -1004.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.567975 (E_RNA) where: Base-Base interactions energy: -575.377 where: short stacking energy: -241.646 Base-Backbone interact. energy: -0.772 local terms energy: -259.419622 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: -169.200 (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: 39 Temperature: 1.000000 Total energy: -961.732772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.732772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.532772 (E_RNA) where: Base-Base interactions energy: -542.478 where: short stacking energy: -218.289 Base-Backbone interact. energy: -0.198 local terms energy: -240.856130 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: -178.200 (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: 39 Temperature: 1.050000 Total energy: -943.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.788289 (E_RNA) where: Base-Base interactions energy: -534.847 where: short stacking energy: -219.955 Base-Backbone interact. energy: -1.013 local terms energy: -252.928016 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: -154.800 (S_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: 39 Temperature: 1.100000 Total energy: -877.694550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.694550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.894550 (E_RNA) where: Base-Base interactions energy: -492.266 where: short stacking energy: -192.372 Base-Backbone interact. energy: -1.119 local terms energy: -220.509550 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -831.396748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.396748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.596748 (E_RNA) where: Base-Base interactions energy: -485.316 where: short stacking energy: -200.406 Base-Backbone interact. energy: 4.348 local terms energy: -195.629422 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -154.800 (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: 39 Temperature: 1.200000 Total energy: -750.618978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.618978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.018978 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -181.883 Base-Backbone interact. energy: 0.960 local terms energy: -202.831202 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -855.584786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.584786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.984786 (E_RNA) where: Base-Base interactions energy: -465.206 where: short stacking energy: -172.553 Base-Backbone interact. energy: -1.229 local terms energy: -223.549449 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: -165.600 (S_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: 39 Temperature: 1.300000 Total energy: -774.536921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.336921 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -164.922 Base-Backbone interact. energy: 1.021 local terms energy: -219.514174 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -51.205 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: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -769.626836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.626836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.026836 (E_RNA) where: Base-Base interactions energy: -426.248 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.528 local terms energy: -195.251229 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: -147.600 (S_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: 40 Temperature: 0.900000 Total energy: -1034.656637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.656637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.256637 (E_RNA) where: Base-Base interactions energy: -584.916 where: short stacking energy: -244.370 Base-Backbone interact. energy: -1.412 local terms energy: -271.928735 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: -176.400 (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: 40 Temperature: 0.950000 Total energy: -999.856965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.856965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.456965 (E_RNA) where: Base-Base interactions energy: -566.191 where: short stacking energy: -240.723 Base-Backbone interact. energy: 2.233 local terms energy: -268.498460 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -969.720624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.720624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.320624 (E_RNA) where: Base-Base interactions energy: -556.851 where: short stacking energy: -220.974 Base-Backbone interact. energy: 0.017 local terms energy: -254.487299 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: -158.400 (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: 40 Temperature: 1.050000 Total energy: -967.585056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.585056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.185056 (E_RNA) where: Base-Base interactions energy: -547.230 where: short stacking energy: -228.536 Base-Backbone interact. energy: 3.294 local terms energy: -247.248825 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -917.468544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.468544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.468544 (E_RNA) where: Base-Base interactions energy: -524.838 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.832 local terms energy: -220.798519 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -840.839953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.839953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.839953 (E_RNA) where: Base-Base interactions energy: -453.452 where: short stacking energy: -179.758 Base-Backbone interact. energy: -0.742 local terms energy: -224.645691 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: -162.000 (S_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: 40 Temperature: 1.200000 Total energy: -857.807377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.807377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.407377 (E_RNA) where: Base-Base interactions energy: -487.749 where: short stacking energy: -191.430 Base-Backbone interact. energy: 2.061 local terms energy: -204.719985 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -167.400 (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: 40 Temperature: 1.250000 Total energy: -792.892556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.892556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.292556 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -177.700 Base-Backbone interact. energy: -1.302 local terms energy: -212.770542 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: -147.600 (S_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: 40 Temperature: 1.300000 Total energy: -845.418942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.418942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.818942 (E_RNA) where: Base-Base interactions energy: -461.914 where: short stacking energy: -184.577 Base-Backbone interact. energy: -1.605 local terms energy: -225.299996 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: -156.600 (S_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: 40 Temperature: 1.350000 Total energy: -738.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732651 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -169.353 Base-Backbone interact. energy: -1.158 local terms energy: -178.343805 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: -142.200 (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: 41 Temperature: 0.900000 Total energy: -1039.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.395874 (E_RNA) where: Base-Base interactions energy: -588.127 where: short stacking energy: -250.372 Base-Backbone interact. energy: -3.263 local terms energy: -268.006337 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: -180.000 (S_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: 41 Temperature: 0.950000 Total energy: -990.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.330712 (E_RNA) where: Base-Base interactions energy: -578.170 where: short stacking energy: -239.512 Base-Backbone interact. energy: -1.113 local terms energy: -255.048133 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -978.698371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.698371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.298371 (E_RNA) where: Base-Base interactions energy: -560.851 where: short stacking energy: -242.789 Base-Backbone interact. energy: -0.663 local terms energy: -249.783801 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: -167.400 (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: 41 Temperature: 1.050000 Total energy: -932.508361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.508361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.908361 (E_RNA) where: Base-Base interactions energy: -539.110 where: short stacking energy: -212.275 Base-Backbone interact. energy: -1.460 local terms energy: -217.338398 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -952.571946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.571946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.371946 (E_RNA) where: Base-Base interactions energy: -545.770 where: short stacking energy: -212.757 Base-Backbone interact. energy: -1.222 local terms energy: -227.380355 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: -178.200 (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: 41 Temperature: 1.150000 Total energy: -906.922278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.922278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.922278 (E_RNA) where: Base-Base interactions energy: -516.110 where: short stacking energy: -201.164 Base-Backbone interact. energy: 0.117 local terms energy: -219.929347 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -861.028812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.028812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.228812 (E_RNA) where: Base-Base interactions energy: -480.047 where: short stacking energy: -191.717 Base-Backbone interact. energy: -1.611 local terms energy: -215.570155 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -901.838202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.838202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.238202 (E_RNA) where: Base-Base interactions energy: -518.569 where: short stacking energy: -207.555 Base-Backbone interact. energy: -1.179 local terms energy: -207.490301 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -781.952423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.152423 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -182.036 Base-Backbone interact. energy: -1.744 local terms energy: -200.367487 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: -145.800 (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: 41 Temperature: 1.350000 Total energy: -751.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393164 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -167.521 Base-Backbone interact. energy: -1.055 local terms energy: -190.921078 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -142.200 (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: 42 Temperature: 0.900000 Total energy: -1022.546257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.546257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.546257 (E_RNA) where: Base-Base interactions energy: -587.876 where: short stacking energy: -242.490 Base-Backbone interact. energy: -0.247 local terms energy: -254.422359 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: -180.000 (S_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: 42 Temperature: 0.950000 Total energy: -983.269010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.269010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.669010 (E_RNA) where: Base-Base interactions energy: -561.438 where: short stacking energy: -244.271 Base-Backbone interact. energy: -1.832 local terms energy: -263.399322 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: -156.600 (S_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: 42 Temperature: 1.000000 Total energy: -996.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.580103 (E_RNA) where: Base-Base interactions energy: -584.306 where: short stacking energy: -256.748 Base-Backbone interact. energy: -0.708 local terms energy: -251.565960 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: -160.200 (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: 42 Temperature: 1.050000 Total energy: -929.644544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.644544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.844544 (E_RNA) where: Base-Base interactions energy: -535.661 where: short stacking energy: -223.915 Base-Backbone interact. energy: -0.553 local terms energy: -220.630133 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -961.034266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.034266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.634266 (E_RNA) where: Base-Base interactions energy: -555.906 where: short stacking energy: -227.710 Base-Backbone interact. energy: -0.936 local terms energy: -227.793248 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: -176.400 (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: 42 Temperature: 1.150000 Total energy: -904.776415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.776415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.976415 (E_RNA) where: Base-Base interactions energy: -521.881 where: short stacking energy: -210.633 Base-Backbone interact. energy: 0.553 local terms energy: -219.648449 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: -163.800 (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: 42 Temperature: 1.200000 Total energy: -933.294316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.294316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.694316 (E_RNA) where: Base-Base interactions energy: -533.633 where: short stacking energy: -217.267 Base-Backbone interact. energy: -0.792 local terms energy: -224.269294 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -835.587057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.587057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.587057 (E_RNA) where: Base-Base interactions energy: -481.166 where: short stacking energy: -190.865 Base-Backbone interact. energy: -0.436 local terms energy: -191.984521 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: -162.000 (S_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: 42 Temperature: 1.300000 Total energy: -766.168228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.168228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.168228 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -173.423 Base-Backbone interact. energy: -2.168 local terms energy: -195.718866 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -791.757445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.757445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.157445 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -175.906 Base-Backbone interact. energy: 0.129 local terms energy: -184.545276 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1038.403624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.403624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.403624 (E_RNA) where: Base-Base interactions energy: -594.954 where: short stacking energy: -259.294 Base-Backbone interact. energy: -0.551 local terms energy: -262.898715 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -78.840 Dist. restrs. and SS energy: -180.000 (S_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: 43 Temperature: 0.950000 Total energy: -1006.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.026353 (E_RNA) where: Base-Base interactions energy: -583.656 where: short stacking energy: -261.071 Base-Backbone interact. energy: -0.029 local terms energy: -253.340731 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: -169.200 (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: 43 Temperature: 1.000000 Total energy: -949.288470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.288470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.888470 (E_RNA) where: Base-Base interactions energy: -536.862 where: short stacking energy: -235.527 Base-Backbone interact. energy: -0.391 local terms energy: -253.634884 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: -158.400 (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: 43 Temperature: 1.050000 Total energy: -972.239079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.239079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.639079 (E_RNA) where: Base-Base interactions energy: -575.008 where: short stacking energy: -234.244 Base-Backbone interact. energy: -0.796 local terms energy: -221.835508 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: -174.600 (S_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: 43 Temperature: 1.100000 Total energy: -921.575889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.575889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.775889 (E_RNA) where: Base-Base interactions energy: -523.704 where: short stacking energy: -211.982 Base-Backbone interact. energy: -0.930 local terms energy: -224.141176 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -943.913537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.913537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.513537 (E_RNA) where: Base-Base interactions energy: -536.308 where: short stacking energy: -217.130 Base-Backbone interact. energy: -1.523 local terms energy: -229.682602 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -176.400 (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: 43 Temperature: 1.200000 Total energy: -885.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445605 (E_RNA) where: Base-Base interactions energy: -528.832 where: short stacking energy: -198.266 Base-Backbone interact. energy: -1.122 local terms energy: -186.491704 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -169.200 (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: 43 Temperature: 1.250000 Total energy: -834.447755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.447755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.447755 (E_RNA) where: Base-Base interactions energy: -476.452 where: short stacking energy: -205.638 Base-Backbone interact. energy: -0.620 local terms energy: -204.375008 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: -153.000 (S_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: 43 Temperature: 1.300000 Total energy: -787.585023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.585023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.985023 (E_RNA) where: Base-Base interactions energy: -451.813 where: short stacking energy: -176.039 Base-Backbone interact. energy: -0.558 local terms energy: -196.613680 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -767.238253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.238253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.238253 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -172.249 Base-Backbone interact. energy: 2.049 local terms energy: -202.581400 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: -144.000 (S_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: 44 Temperature: 0.900000 Total energy: -1022.132240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.132240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.132240 (E_RNA) where: Base-Base interactions energy: -592.755 where: short stacking energy: -254.904 Base-Backbone interact. energy: -2.206 local terms energy: -265.171411 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1036.301699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.301699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.301699 (E_RNA) where: Base-Base interactions energy: -602.800 where: short stacking energy: -245.677 Base-Backbone interact. energy: -0.823 local terms energy: -252.679474 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -979.339276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.339276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.139276 (E_RNA) where: Base-Base interactions energy: -562.293 where: short stacking energy: -217.707 Base-Backbone interact. energy: -1.902 local terms energy: -236.943360 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: -178.200 (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: 44 Temperature: 1.050000 Total energy: -925.700937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.700937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.900937 (E_RNA) where: Base-Base interactions energy: -519.814 where: short stacking energy: -234.354 Base-Backbone interact. energy: 0.807 local terms energy: -251.893246 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -938.049274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.049274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.249274 (E_RNA) where: Base-Base interactions energy: -526.322 where: short stacking energy: -210.902 Base-Backbone interact. energy: -0.507 local terms energy: -238.420145 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -912.138965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.138965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.138965 (E_RNA) where: Base-Base interactions energy: -512.690 where: short stacking energy: -221.370 Base-Backbone interact. energy: -1.009 local terms energy: -227.440282 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: -171.000 (S_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: 44 Temperature: 1.200000 Total energy: -901.323261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.323261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.323261 (E_RNA) where: Base-Base interactions energy: -492.981 where: short stacking energy: -191.552 Base-Backbone interact. energy: 0.615 local terms energy: -237.958076 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -864.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.625208 (E_RNA) where: Base-Base interactions energy: -491.050 where: short stacking energy: -188.199 Base-Backbone interact. energy: -0.185 local terms energy: -214.390173 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: -158.400 (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: 44 Temperature: 1.300000 Total energy: -817.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.847458 (E_RNA) where: Base-Base interactions energy: -454.958 where: short stacking energy: -186.087 Base-Backbone interact. energy: 0.436 local terms energy: -201.325680 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -162.000 (S_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: 44 Temperature: 1.350000 Total energy: -749.083054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.083054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.083054 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -164.909 Base-Backbone interact. energy: 3.935 local terms energy: -206.289540 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -38.286 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1032.784173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.784173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.784173 (E_RNA) where: Base-Base interactions energy: -586.577 where: short stacking energy: -245.675 Base-Backbone interact. energy: -1.601 local terms energy: -282.605416 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -78.210 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -990.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.459416 (E_RNA) where: Base-Base interactions energy: -577.634 where: short stacking energy: -240.219 Base-Backbone interact. energy: -0.354 local terms energy: -234.471562 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: -178.200 (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: 45 Temperature: 1.000000 Total energy: -1034.071392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.071392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.871392 (E_RNA) where: Base-Base interactions energy: -603.139 where: short stacking energy: -237.189 Base-Backbone interact. energy: -1.090 local terms energy: -251.641600 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: -178.200 (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: 45 Temperature: 1.050000 Total energy: -998.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.620707 (E_RNA) where: Base-Base interactions energy: -571.762 where: short stacking energy: -218.838 Base-Backbone interact. energy: -1.549 local terms energy: -247.310044 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: -178.200 (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: 45 Temperature: 1.100000 Total energy: -917.279468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.879468 (E_RNA) where: Base-Base interactions energy: -544.981 where: short stacking energy: -225.847 Base-Backbone interact. energy: -0.666 local terms energy: -213.233038 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -158.400 (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: 45 Temperature: 1.150000 Total energy: -910.304132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.304132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.104132 (E_RNA) where: Base-Base interactions energy: -515.360 where: short stacking energy: -209.483 Base-Backbone interact. energy: 0.356 local terms energy: -226.100408 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -169.200 (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: 45 Temperature: 1.200000 Total energy: -887.535152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.135152 (E_RNA) where: Base-Base interactions energy: -502.054 where: short stacking energy: -197.403 Base-Backbone interact. energy: -0.982 local terms energy: -208.099341 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: -176.400 (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: 45 Temperature: 1.250000 Total energy: -857.226628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.226628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.826628 (E_RNA) where: Base-Base interactions energy: -498.287 where: short stacking energy: -202.117 Base-Backbone interact. energy: -0.933 local terms energy: -199.606478 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: -158.400 (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: 45 Temperature: 1.300000 Total energy: -814.246982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.246982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.246982 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -197.309 Base-Backbone interact. energy: 0.056 local terms energy: -204.252478 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: -162.000 (S_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: 45 Temperature: 1.350000 Total energy: -725.327916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.327916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527916 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.745 local terms energy: -196.263282 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -37.614 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1031.180837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.380837 (E_RNA) where: Base-Base interactions energy: -591.183 where: short stacking energy: -249.031 Base-Backbone interact. energy: -1.712 local terms energy: -274.485945 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1011.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.002592 (E_RNA) where: Base-Base interactions energy: -578.423 where: short stacking energy: -244.478 Base-Backbone interact. energy: 0.295 local terms energy: -254.874891 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: -178.200 (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: 46 Temperature: 1.000000 Total energy: -998.353832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.353832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.153832 (E_RNA) where: Base-Base interactions energy: -573.878 where: short stacking energy: -236.833 Base-Backbone interact. energy: -1.450 local terms energy: -244.825907 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: -178.200 (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: 46 Temperature: 1.050000 Total energy: -1022.270346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.270346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.070346 (E_RNA) where: Base-Base interactions energy: -595.882 where: short stacking energy: -245.013 Base-Backbone interact. energy: -0.189 local terms energy: -247.998956 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: -178.200 (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: 46 Temperature: 1.100000 Total energy: -885.117758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.517758 (E_RNA) where: Base-Base interactions energy: -500.729 where: short stacking energy: -206.822 Base-Backbone interact. energy: 2.788 local terms energy: -230.576745 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -156.600 (S_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: 46 Temperature: 1.150000 Total energy: -894.356170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.356170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.956170 (E_RNA) where: Base-Base interactions energy: -507.112 where: short stacking energy: -211.730 Base-Backbone interact. energy: -0.577 local terms energy: -219.267131 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: -167.400 (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: 46 Temperature: 1.200000 Total energy: -900.199666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.199666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.199666 (E_RNA) where: Base-Base interactions energy: -516.515 where: short stacking energy: -211.258 Base-Backbone interact. energy: -1.430 local terms energy: -211.254422 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -859.520027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.520027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.120027 (E_RNA) where: Base-Base interactions energy: -493.079 where: short stacking energy: -187.556 Base-Backbone interact. energy: 1.714 local terms energy: -191.754928 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: -176.400 (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: 46 Temperature: 1.300000 Total energy: -842.402471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.402471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.202471 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -173.705 Base-Backbone interact. energy: 1.244 local terms energy: -204.705732 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: -169.200 (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: 46 Temperature: 1.350000 Total energy: -748.978123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.978123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378123 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -168.807 Base-Backbone interact. energy: -1.191 local terms energy: -182.917618 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: -138.600 (S_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: 47 Temperature: 0.900000 Total energy: -1043.634801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.634801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.034801 (E_RNA) where: Base-Base interactions energy: -594.339 where: short stacking energy: -252.330 Base-Backbone interact. energy: -2.431 local terms energy: -281.264930 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: -165.600 (S_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: 47 Temperature: 0.950000 Total energy: -1000.984198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.984198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.984198 (E_RNA) where: Base-Base interactions energy: -580.591 where: short stacking energy: -222.030 Base-Backbone interact. energy: -1.816 local terms energy: -238.577140 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -987.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.645396 (E_RNA) where: Base-Base interactions energy: -580.074 where: short stacking energy: -236.600 Base-Backbone interact. energy: -1.592 local terms energy: -227.978980 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -178.200 (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: 47 Temperature: 1.050000 Total energy: -1018.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.710410 (E_RNA) where: Base-Base interactions energy: -602.681 where: short stacking energy: -227.589 Base-Backbone interact. energy: -1.566 local terms energy: -234.462738 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -897.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.225348 (E_RNA) where: Base-Base interactions energy: -507.018 where: short stacking energy: -211.148 Base-Backbone interact. energy: -0.979 local terms energy: -233.228665 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -924.839007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.839007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.039007 (E_RNA) where: Base-Base interactions energy: -525.949 where: short stacking energy: -208.621 Base-Backbone interact. energy: -0.817 local terms energy: -225.272557 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: -172.800 (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: 47 Temperature: 1.200000 Total energy: -892.304098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.304098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.904098 (E_RNA) where: Base-Base interactions energy: -510.850 where: short stacking energy: -206.771 Base-Backbone interact. energy: -1.953 local terms energy: -212.101057 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -167.400 (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: 47 Temperature: 1.250000 Total energy: -904.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.472055 (E_RNA) where: Base-Base interactions energy: -514.980 where: short stacking energy: -215.494 Base-Backbone interact. energy: -2.098 local terms energy: -209.394302 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: -178.200 (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: 47 Temperature: 1.300000 Total energy: -892.087396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.087396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.087396 (E_RNA) where: Base-Base interactions energy: -502.998 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.771 local terms energy: -217.319132 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: -171.000 (S_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: 47 Temperature: 1.350000 Total energy: -775.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.619628 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -186.037 Base-Backbone interact. energy: -1.575 local terms energy: -209.538083 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -46.265 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1019.286829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.286829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.086829 (E_RNA) where: Base-Base interactions energy: -582.052 where: short stacking energy: -240.323 Base-Backbone interact. energy: -2.736 local terms energy: -256.299438 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: -178.200 (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: 48 Temperature: 0.950000 Total energy: -1013.631229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.631229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.231229 (E_RNA) where: Base-Base interactions energy: -595.159 where: short stacking energy: -254.459 Base-Backbone interact. energy: -1.358 local terms energy: -249.714129 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: -167.400 (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: 48 Temperature: 1.000000 Total energy: -1013.534138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.534138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.534138 (E_RNA) where: Base-Base interactions energy: -585.360 where: short stacking energy: -241.619 Base-Backbone interact. energy: 0.307 local terms energy: -248.480937 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: -180.000 (S_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: 48 Temperature: 1.050000 Total energy: -965.026381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.026381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.826381 (E_RNA) where: Base-Base interactions energy: -554.525 where: short stacking energy: -217.663 Base-Backbone interact. energy: 1.030 local terms energy: -233.331569 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: -178.200 (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: 48 Temperature: 1.100000 Total energy: -899.209051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.209051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.609051 (E_RNA) where: Base-Base interactions energy: -506.852 where: short stacking energy: -224.519 Base-Backbone interact. energy: 1.423 local terms energy: -237.180082 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -942.535064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.535064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.935064 (E_RNA) where: Base-Base interactions energy: -538.587 where: short stacking energy: -221.099 Base-Backbone interact. energy: -0.445 local terms energy: -228.902870 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -946.731988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.331988 (E_RNA) where: Base-Base interactions energy: -533.479 where: short stacking energy: -216.957 Base-Backbone interact. energy: -0.564 local terms energy: -236.288894 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: -176.400 (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: 48 Temperature: 1.250000 Total energy: -871.590618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.590618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.390618 (E_RNA) where: Base-Base interactions energy: -497.583 where: short stacking energy: -182.639 Base-Backbone interact. energy: -1.464 local terms energy: -203.343977 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -169.200 (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: 48 Temperature: 1.300000 Total energy: -900.106747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.106747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.306747 (E_RNA) where: Base-Base interactions energy: -509.596 where: short stacking energy: -215.967 Base-Backbone interact. energy: -0.859 local terms energy: -216.852326 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: -172.800 (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: 48 Temperature: 1.350000 Total energy: -764.994612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.994612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.194612 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -176.791 Base-Backbone interact. energy: -0.437 local terms energy: -201.964158 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -45.422 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1019.506985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.506985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.906985 (E_RNA) where: Base-Base interactions energy: -596.738 where: short stacking energy: -246.886 Base-Backbone interact. energy: -0.941 local terms energy: -247.227967 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: -174.600 (S_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: 49 Temperature: 0.950000 Total energy: -1038.971099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.971099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.771099 (E_RNA) where: Base-Base interactions energy: -606.884 where: short stacking energy: -243.672 Base-Backbone interact. energy: -1.908 local terms energy: -251.978320 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: -178.200 (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: 49 Temperature: 1.000000 Total energy: -995.916748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.916748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.516748 (E_RNA) where: Base-Base interactions energy: -562.888 where: short stacking energy: -227.747 Base-Backbone interact. energy: -2.318 local terms energy: -263.310383 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: -167.400 (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: 49 Temperature: 1.050000 Total energy: -961.702191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.702191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.702191 (E_RNA) where: Base-Base interactions energy: -549.999 where: short stacking energy: -211.514 Base-Backbone interact. energy: 1.577 local terms energy: -233.280998 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: -180.000 (S_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: 49 Temperature: 1.100000 Total energy: -894.613372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.613372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.213372 (E_RNA) where: Base-Base interactions energy: -495.646 where: short stacking energy: -208.693 Base-Backbone interact. energy: -0.042 local terms energy: -240.525849 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -954.674085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.674085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.274085 (E_RNA) where: Base-Base interactions energy: -548.354 where: short stacking energy: -220.960 Base-Backbone interact. energy: 0.193 local terms energy: -230.113400 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: -176.400 (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: 49 Temperature: 1.200000 Total energy: -922.506392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.506392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.706392 (E_RNA) where: Base-Base interactions energy: -507.148 where: short stacking energy: -203.540 Base-Backbone interact. energy: -0.371 local terms energy: -242.187070 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -922.265079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065079 (E_RNA) where: Base-Base interactions energy: -528.596 where: short stacking energy: -214.998 Base-Backbone interact. energy: -0.082 local terms energy: -215.387573 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: -178.200 (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: 49 Temperature: 1.300000 Total energy: -859.607827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.607827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.207827 (E_RNA) where: Base-Base interactions energy: -491.261 where: short stacking energy: -194.053 Base-Backbone interact. energy: -1.234 local terms energy: -190.712387 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: -176.400 (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: 49 Temperature: 1.350000 Total energy: -754.960905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.960905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.760905 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -171.705 Base-Backbone interact. energy: -1.150 local terms energy: -191.942579 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: -142.200 (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: 50 Temperature: 0.900000 Total energy: -1058.779108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.779108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.379108 (E_RNA) where: Base-Base interactions energy: -621.793 where: short stacking energy: -241.933 Base-Backbone interact. energy: -1.545 local terms energy: -259.041515 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: -176.400 (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: 50 Temperature: 0.950000 Total energy: -1020.721209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.721209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.521209 (E_RNA) where: Base-Base interactions energy: -591.386 where: short stacking energy: -249.740 Base-Backbone interact. energy: -1.999 local terms energy: -249.135866 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: -178.200 (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: 50 Temperature: 1.000000 Total energy: -990.158373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.158373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.558373 (E_RNA) where: Base-Base interactions energy: -552.025 where: short stacking energy: -234.208 Base-Backbone interact. energy: -1.494 local terms energy: -262.038992 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: -174.600 (S_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: 50 Temperature: 1.050000 Total energy: -999.952348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.952348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.352348 (E_RNA) where: Base-Base interactions energy: -558.371 where: short stacking energy: -232.498 Base-Backbone interact. energy: -1.588 local terms energy: -274.393650 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -959.839836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.839836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.439836 (E_RNA) where: Base-Base interactions energy: -537.978 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.551 local terms energy: -244.910816 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -176.400 (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: 50 Temperature: 1.150000 Total energy: -887.138225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.138225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.538225 (E_RNA) where: Base-Base interactions energy: -495.123 where: short stacking energy: -218.038 Base-Backbone interact. energy: 3.208 local terms energy: -238.622490 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: -156.600 (S_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: 50 Temperature: 1.200000 Total energy: -933.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.396380 (E_RNA) where: Base-Base interactions energy: -530.886 where: short stacking energy: -223.567 Base-Backbone interact. energy: -0.800 local terms energy: -228.710560 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -66.921 Dist. restrs. and SS energy: -172.800 (S_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: 50 Temperature: 1.250000 Total energy: -937.569800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.569800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.769800 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -216.646 Base-Backbone interact. energy: 0.643 local terms energy: -234.284350 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -172.800 (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: 50 Temperature: 1.300000 Total energy: -854.211792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.211792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.011792 (E_RNA) where: Base-Base interactions energy: -472.750 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.691 local terms energy: -211.570791 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: -169.200 (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: 50 Temperature: 1.350000 Total energy: -702.333129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.333129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533129 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -155.950 Base-Backbone interact. energy: -2.780 local terms energy: -165.849244 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -31.669 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1069.825459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.825459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.625459 (E_RNA) where: Base-Base interactions energy: -625.060 where: short stacking energy: -265.056 Base-Backbone interact. energy: -1.558 local terms energy: -265.007425 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: -178.200 (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: 51 Temperature: 0.950000 Total energy: -1007.159204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.959204 (E_RNA) where: Base-Base interactions energy: -579.253 where: short stacking energy: -245.804 Base-Backbone interact. energy: 0.196 local terms energy: -249.901220 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: -178.200 (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: 51 Temperature: 1.000000 Total energy: -1007.927999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.927999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.927999 (E_RNA) where: Base-Base interactions energy: -562.325 where: short stacking energy: -233.902 Base-Backbone interact. energy: -1.115 local terms energy: -264.487910 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -965.473160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.473160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.273160 (E_RNA) where: Base-Base interactions energy: -548.879 where: short stacking energy: -223.249 Base-Backbone interact. energy: -0.761 local terms energy: -237.633022 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: -178.200 (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: 51 Temperature: 1.100000 Total energy: -964.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.192099 (E_RNA) where: Base-Base interactions energy: -544.956 where: short stacking energy: -231.712 Base-Backbone interact. energy: -1.387 local terms energy: -245.848923 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -922.886088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.886088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.686088 (E_RNA) where: Base-Base interactions energy: -512.317 where: short stacking energy: -211.734 Base-Backbone interact. energy: -0.995 local terms energy: -231.374408 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: -178.200 (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: 51 Temperature: 1.200000 Total energy: -884.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.304359 (E_RNA) where: Base-Base interactions energy: -512.979 where: short stacking energy: -201.674 Base-Backbone interact. energy: -0.267 local terms energy: -216.058435 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: -154.800 (S_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: 51 Temperature: 1.250000 Total energy: -925.727042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.727042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.327042 (E_RNA) where: Base-Base interactions energy: -538.466 where: short stacking energy: -220.058 Base-Backbone interact. energy: 0.294 local terms energy: -211.155125 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -176.400 (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: 51 Temperature: 1.300000 Total energy: -861.084827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.084827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.684827 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -200.587 Base-Backbone interact. energy: 4.333 local terms energy: -207.623650 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -167.400 (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: 51 Temperature: 1.350000 Total energy: -720.040058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.040058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640058 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -170.155 Base-Backbone interact. energy: 3.222 local terms energy: -180.360246 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 0.900000 Total energy: -1061.684557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.684557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.684557 (E_RNA) where: Base-Base interactions energy: -617.426 where: short stacking energy: -249.231 Base-Backbone interact. energy: -2.153 local terms energy: -262.104599 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1004.366328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.366328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.966328 (E_RNA) where: Base-Base interactions energy: -571.220 where: short stacking energy: -231.960 Base-Backbone interact. energy: 0.777 local terms energy: -257.523432 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -176.400 (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: 52 Temperature: 1.000000 Total energy: -1009.258890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.258890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.258890 (E_RNA) where: Base-Base interactions energy: -572.918 where: short stacking energy: -229.383 Base-Backbone interact. energy: -1.903 local terms energy: -254.437991 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -975.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.076525 (E_RNA) where: Base-Base interactions energy: -546.773 where: short stacking energy: -239.331 Base-Backbone interact. energy: -0.295 local terms energy: -250.008419 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: -178.200 (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: 52 Temperature: 1.100000 Total energy: -966.223734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.223734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.223734 (E_RNA) where: Base-Base interactions energy: -554.918 where: short stacking energy: -218.165 Base-Backbone interact. energy: 2.923 local terms energy: -234.228694 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: -180.000 (S_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: 52 Temperature: 1.150000 Total energy: -949.967413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.967413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.567413 (E_RNA) where: Base-Base interactions energy: -555.995 where: short stacking energy: -232.944 Base-Backbone interact. energy: -0.936 local terms energy: -216.636832 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: -176.400 (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: 52 Temperature: 1.200000 Total energy: -946.528983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.528983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.928983 (E_RNA) where: Base-Base interactions energy: -544.704 where: short stacking energy: -215.449 Base-Backbone interact. energy: 0.980 local terms energy: -228.205516 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -174.600 (S_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: 52 Temperature: 1.250000 Total energy: -856.301346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.301346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.101346 (E_RNA) where: Base-Base interactions energy: -494.746 where: short stacking energy: -215.070 Base-Backbone interact. energy: -1.146 local terms energy: -209.209387 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: -151.200 (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: 52 Temperature: 1.300000 Total energy: -727.193103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.193103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993103 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -165.669 Base-Backbone interact. energy: -1.339 local terms energy: -172.605121 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -39.073 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -841.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.158572 (E_RNA) where: Base-Base interactions energy: -458.197 where: short stacking energy: -181.181 Base-Backbone interact. energy: 0.337 local terms energy: -211.298459 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: -172.800 (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: 53 Temperature: 0.900000 Total energy: -1087.758029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.758029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.758029 (E_RNA) where: Base-Base interactions energy: -635.430 where: short stacking energy: -260.664 Base-Backbone interact. energy: -1.250 local terms energy: -271.078089 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: -180.000 (S_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: -1018.198071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.198071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.798071 (E_RNA) where: Base-Base interactions energy: -592.609 where: short stacking energy: -252.398 Base-Backbone interact. energy: -2.594 local terms energy: -246.594863 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -71.379 Dist. restrs. and SS energy: -176.400 (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: 53 Temperature: 1.000000 Total energy: -992.300011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.300011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.700011 (E_RNA) where: Base-Base interactions energy: -577.184 where: short stacking energy: -244.284 Base-Backbone interact. energy: 2.815 local terms energy: -243.331334 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -983.125591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.125591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.925591 (E_RNA) where: Base-Base interactions energy: -546.897 where: short stacking energy: -231.271 Base-Backbone interact. energy: -0.912 local terms energy: -257.117249 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: -178.200 (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: 53 Temperature: 1.100000 Total energy: -975.149972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.149972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.149972 (E_RNA) where: Base-Base interactions energy: -552.630 where: short stacking energy: -226.584 Base-Backbone interact. energy: -0.891 local terms energy: -241.629218 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -959.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.030946 (E_RNA) where: Base-Base interactions energy: -555.989 where: short stacking energy: -236.979 Base-Backbone interact. energy: -0.930 local terms energy: -228.111817 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -952.503588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.503588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.103588 (E_RNA) where: Base-Base interactions energy: -553.514 where: short stacking energy: -229.962 Base-Backbone interact. energy: -0.100 local terms energy: -222.489281 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: -176.400 (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: 53 Temperature: 1.250000 Total energy: -847.522068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.522068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.722068 (E_RNA) where: Base-Base interactions energy: -471.986 where: short stacking energy: -184.624 Base-Backbone interact. energy: -0.480 local terms energy: -220.256111 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: -154.800 (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: 53 Temperature: 1.300000 Total energy: -745.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248032 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -161.436 Base-Backbone interact. energy: 1.305 local terms energy: -197.376392 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -44.376 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -872.433626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.433626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.233626 (E_RNA) where: Base-Base interactions energy: -486.276 where: short stacking energy: -193.954 Base-Backbone interact. energy: -1.134 local terms energy: -206.823661 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -178.200 (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: 54 Temperature: 0.900000 Total energy: -1062.698824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.698824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.698824 (E_RNA) where: Base-Base interactions energy: -617.244 where: short stacking energy: -250.624 Base-Backbone interact. energy: -1.459 local terms energy: -263.996359 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: -180.000 (S_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: -1028.283899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.283899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.083899 (E_RNA) where: Base-Base interactions energy: -581.861 where: short stacking energy: -247.083 Base-Backbone interact. energy: -2.572 local terms energy: -265.650906 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -178.200 (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: 54 Temperature: 1.000000 Total energy: -987.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.560167 (E_RNA) where: Base-Base interactions energy: -563.270 where: short stacking energy: -227.401 Base-Backbone interact. energy: -0.799 local terms energy: -247.491079 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: -176.400 (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: 54 Temperature: 1.050000 Total energy: -1002.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.079111 (E_RNA) where: Base-Base interactions energy: -569.993 where: short stacking energy: -235.626 Base-Backbone interact. energy: -2.061 local terms energy: -254.025735 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -176.400 (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: 54 Temperature: 1.100000 Total energy: -964.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.246444 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -226.764 Base-Backbone interact. energy: 1.626 local terms energy: -220.189258 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: -180.000 (S_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: 54 Temperature: 1.150000 Total energy: -945.857546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.857546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.257546 (E_RNA) where: Base-Base interactions energy: -537.286 where: short stacking energy: -219.149 Base-Backbone interact. energy: -0.428 local terms energy: -233.543503 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -943.444143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.444143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.044143 (E_RNA) where: Base-Base interactions energy: -547.986 where: short stacking energy: -233.655 Base-Backbone interact. energy: 2.262 local terms energy: -221.320427 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: -176.400 (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: 54 Temperature: 1.250000 Total energy: -856.569231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.569231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.969231 (E_RNA) where: Base-Base interactions energy: -494.338 where: short stacking energy: -202.335 Base-Backbone interact. energy: 4.230 local terms energy: -209.860678 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -878.583024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.583024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.183024 (E_RNA) where: Base-Base interactions energy: -493.516 where: short stacking energy: -204.416 Base-Backbone interact. energy: -1.068 local terms energy: -207.598960 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: -176.400 (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: 54 Temperature: 1.350000 Total energy: -732.611880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.611880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211880 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -167.701 Base-Backbone interact. energy: 1.238 local terms energy: -187.735569 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: -131.400 (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: 55 Temperature: 0.900000 Total energy: -1058.519061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.519061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.519061 (E_RNA) where: Base-Base interactions energy: -609.442 where: short stacking energy: -247.814 Base-Backbone interact. energy: -0.694 local terms energy: -268.383486 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: -180.000 (S_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: -1026.289392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.289392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.889392 (E_RNA) where: Base-Base interactions energy: -593.309 where: short stacking energy: -250.051 Base-Backbone interact. energy: -1.885 local terms energy: -254.695350 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: -176.400 (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: 55 Temperature: 1.000000 Total energy: -996.100127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.100127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.900127 (E_RNA) where: Base-Base interactions energy: -572.825 where: short stacking energy: -238.737 Base-Backbone interact. energy: -0.586 local terms energy: -244.489515 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: -178.200 (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: 55 Temperature: 1.050000 Total energy: -979.669850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.669850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.469850 (E_RNA) where: Base-Base interactions energy: -556.029 where: short stacking energy: -214.954 Base-Backbone interact. energy: -1.528 local terms energy: -243.912240 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: -178.200 (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: 55 Temperature: 1.100000 Total energy: -979.789314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.789314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.389314 (E_RNA) where: Base-Base interactions energy: -561.507 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.823 local terms energy: -240.058964 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -176.400 (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: 55 Temperature: 1.150000 Total energy: -947.391701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.391701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.391701 (E_RNA) where: Base-Base interactions energy: -532.233 where: short stacking energy: -220.665 Base-Backbone interact. energy: -1.241 local terms energy: -233.918059 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -180.000 (S_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: 55 Temperature: 1.200000 Total energy: -914.327571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.327571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.327571 (E_RNA) where: Base-Base interactions energy: -518.622 where: short stacking energy: -204.478 Base-Backbone interact. energy: 0.737 local terms energy: -225.442482 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -901.984855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.984855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.184855 (E_RNA) where: Base-Base interactions energy: -508.800 where: short stacking energy: -203.026 Base-Backbone interact. energy: -1.349 local terms energy: -219.036451 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: -172.800 (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: 55 Temperature: 1.300000 Total energy: -825.297753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.297753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.897753 (E_RNA) where: Base-Base interactions energy: -462.745 where: short stacking energy: -189.351 Base-Backbone interact. energy: -0.184 local terms energy: -203.968121 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: -158.400 (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: 55 Temperature: 1.350000 Total energy: -732.239305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.239305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639305 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -168.448 Base-Backbone interact. energy: 1.883 local terms energy: -189.287407 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: -138.600 (S_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: 56 Temperature: 0.900000 Total energy: -1071.818940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.818940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.818940 (E_RNA) where: Base-Base interactions energy: -628.797 where: short stacking energy: -248.435 Base-Backbone interact. energy: -1.852 local terms energy: -261.169766 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: -180.000 (S_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: -1018.907101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.907101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.507101 (E_RNA) where: Base-Base interactions energy: -576.106 where: short stacking energy: -247.915 Base-Backbone interact. energy: -0.817 local terms energy: -265.583821 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: -176.400 (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: 56 Temperature: 1.000000 Total energy: -1000.985565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.985565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.785565 (E_RNA) where: Base-Base interactions energy: -559.996 where: short stacking energy: -242.862 Base-Backbone interact. energy: -1.183 local terms energy: -261.606858 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: -178.200 (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: 56 Temperature: 1.050000 Total energy: -982.686902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.686902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.686902 (E_RNA) where: Base-Base interactions energy: -562.169 where: short stacking energy: -229.940 Base-Backbone interact. energy: -0.413 local terms energy: -240.104867 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -969.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.007758 (E_RNA) where: Base-Base interactions energy: -550.173 where: short stacking energy: -222.554 Base-Backbone interact. energy: -1.735 local terms energy: -239.099565 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: -178.200 (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: 56 Temperature: 1.150000 Total energy: -967.140527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.140527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.140527 (E_RNA) where: Base-Base interactions energy: -545.384 where: short stacking energy: -227.728 Base-Backbone interact. energy: -0.575 local terms energy: -241.182011 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: -180.000 (S_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: 56 Temperature: 1.200000 Total energy: -920.029585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.029585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.429585 (E_RNA) where: Base-Base interactions energy: -515.601 where: short stacking energy: -203.988 Base-Backbone interact. energy: 0.920 local terms energy: -230.748723 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -906.057368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.057368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.657368 (E_RNA) where: Base-Base interactions energy: -498.100 where: short stacking energy: -202.533 Base-Backbone interact. energy: 0.989 local terms energy: -232.546755 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: -176.400 (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: 56 Temperature: 1.300000 Total energy: -843.074810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.074810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.674810 (E_RNA) where: Base-Base interactions energy: -465.764 where: short stacking energy: -204.258 Base-Backbone interact. energy: -0.440 local terms energy: -227.470257 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: -149.400 (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: 56 Temperature: 1.350000 Total energy: -748.731657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.731657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731657 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -175.471 Base-Backbone interact. energy: 5.609 local terms energy: -178.884515 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: -144.000 (S_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: 57 Temperature: 0.900000 Total energy: -1066.739127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.739127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.139127 (E_RNA) where: Base-Base interactions energy: -616.647 where: short stacking energy: -250.930 Base-Backbone interact. energy: -2.284 local terms energy: -273.208307 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1011.023128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.023128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.023128 (E_RNA) where: Base-Base interactions energy: -585.149 where: short stacking energy: -227.971 Base-Backbone interact. energy: 3.387 local terms energy: -249.260850 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: -180.000 (S_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: 57 Temperature: 1.000000 Total energy: -999.454632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.454632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.454632 (E_RNA) where: Base-Base interactions energy: -570.316 where: short stacking energy: -219.088 Base-Backbone interact. energy: -1.220 local terms energy: -247.919544 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -990.470911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.470911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.070911 (E_RNA) where: Base-Base interactions energy: -564.649 where: short stacking energy: -238.627 Base-Backbone interact. energy: -2.146 local terms energy: -247.276260 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -71.061 Dist. restrs. and SS energy: -176.400 (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: 57 Temperature: 1.100000 Total energy: -959.889684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.889684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.889684 (E_RNA) where: Base-Base interactions energy: -544.523 where: short stacking energy: -218.789 Base-Backbone interact. energy: -0.535 local terms energy: -234.831415 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: -180.000 (S_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: 57 Temperature: 1.150000 Total energy: -984.924855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.924855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.924855 (E_RNA) where: Base-Base interactions energy: -556.417 where: short stacking energy: -212.541 Base-Backbone interact. energy: -0.907 local terms energy: -247.600541 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: -180.000 (S_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: 57 Temperature: 1.200000 Total energy: -921.824358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.824358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.624358 (E_RNA) where: Base-Base interactions energy: -517.250 where: short stacking energy: -218.804 Base-Backbone interact. energy: -0.996 local terms energy: -225.378329 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: -178.200 (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: 57 Temperature: 1.250000 Total energy: -911.890134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.890134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490134 (E_RNA) where: Base-Base interactions energy: -502.768 where: short stacking energy: -198.934 Base-Backbone interact. energy: -2.376 local terms energy: -230.346379 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: -176.400 (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: 57 Temperature: 1.300000 Total energy: -834.403420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.403420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.603420 (E_RNA) where: Base-Base interactions energy: -477.218 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.714 local terms energy: -201.671482 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: -154.800 (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: 57 Temperature: 1.350000 Total energy: -749.292723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.292723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092723 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -171.592 Base-Backbone interact. energy: -1.896 local terms energy: -179.082248 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: -142.200 (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: 58 Temperature: 0.900000 Total energy: -1050.764283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.764283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.564283 (E_RNA) where: Base-Base interactions energy: -612.277 where: short stacking energy: -245.469 Base-Backbone interact. energy: -0.269 local terms energy: -260.018514 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -178.200 (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: 58 Temperature: 0.950000 Total energy: -1022.588257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.588257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.188257 (E_RNA) where: Base-Base interactions energy: -588.518 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.972 local terms energy: -256.697795 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: -176.400 (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: 58 Temperature: 1.000000 Total energy: -995.526467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.526467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.326467 (E_RNA) where: Base-Base interactions energy: -578.141 where: short stacking energy: -240.929 Base-Backbone interact. energy: -1.048 local terms energy: -247.137821 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: -169.200 (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: 58 Temperature: 1.050000 Total energy: -984.625158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.625158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.025158 (E_RNA) where: Base-Base interactions energy: -568.326 where: short stacking energy: -235.488 Base-Backbone interact. energy: -2.527 local terms energy: -239.171267 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: -174.600 (S_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: 58 Temperature: 1.100000 Total energy: -946.286323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.286323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.886323 (E_RNA) where: Base-Base interactions energy: -523.623 where: short stacking energy: -198.424 Base-Backbone interact. energy: -2.839 local terms energy: -243.424564 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: -176.400 (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: 58 Temperature: 1.150000 Total energy: -939.219484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.219484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.019484 (E_RNA) where: Base-Base interactions energy: -533.703 where: short stacking energy: -211.154 Base-Backbone interact. energy: 0.397 local terms energy: -227.713526 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: -178.200 (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: 58 Temperature: 1.200000 Total energy: -937.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.667543 (E_RNA) where: Base-Base interactions energy: -536.573 where: short stacking energy: -211.918 Base-Backbone interact. energy: 2.810 local terms energy: -225.905014 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: -178.200 (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: 58 Temperature: 1.250000 Total energy: -895.853426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.853426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.253426 (E_RNA) where: Base-Base interactions energy: -505.163 where: short stacking energy: -210.747 Base-Backbone interact. energy: -1.223 local terms energy: -214.867294 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: -174.600 (S_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: 58 Temperature: 1.300000 Total energy: -821.757291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.757291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.757291 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -194.064 Base-Backbone interact. energy: -0.676 local terms energy: -210.279862 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -153.000 (S_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: 58 Temperature: 1.350000 Total energy: -753.905539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.905539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.705539 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -158.345 Base-Backbone interact. energy: -1.204 local terms energy: -187.865705 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: -142.200 (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: 59 Temperature: 0.900000 Total energy: -1058.217424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.217424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.217424 (E_RNA) where: Base-Base interactions energy: -618.778 where: short stacking energy: -239.915 Base-Backbone interact. energy: -2.443 local terms energy: -256.996629 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: -180.000 (S_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: 59 Temperature: 0.950000 Total energy: -1046.879270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.879270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.479270 (E_RNA) where: Base-Base interactions energy: -589.376 where: short stacking energy: -265.800 Base-Backbone interact. energy: -0.270 local terms energy: -280.833890 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -78.147 Dist. restrs. and SS energy: -176.400 (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: 59 Temperature: 1.000000 Total energy: -1012.875944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.875944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.475944 (E_RNA) where: Base-Base interactions energy: -573.379 where: short stacking energy: -241.534 Base-Backbone interact. energy: -0.246 local terms energy: -262.850290 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -176.400 (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: 59 Temperature: 1.050000 Total energy: -998.725120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.725120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.725120 (E_RNA) where: Base-Base interactions energy: -560.398 where: short stacking energy: -235.642 Base-Backbone interact. energy: -0.663 local terms energy: -257.664005 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: -180.000 (S_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: 59 Temperature: 1.100000 Total energy: -980.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.847805 (E_RNA) where: Base-Base interactions energy: -565.238 where: short stacking energy: -245.125 Base-Backbone interact. energy: 1.729 local terms energy: -240.339050 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: -176.400 (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: 59 Temperature: 1.150000 Total energy: -945.907723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.907723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.507723 (E_RNA) where: Base-Base interactions energy: -544.357 where: short stacking energy: -212.974 Base-Backbone interact. energy: 0.119 local terms energy: -225.269874 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: -176.400 (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: 59 Temperature: 1.200000 Total energy: -933.226732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.226732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.226732 (E_RNA) where: Base-Base interactions energy: -520.681 where: short stacking energy: -209.677 Base-Backbone interact. energy: -0.858 local terms energy: -231.687806 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -829.034091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.034091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.434091 (E_RNA) where: Base-Base interactions energy: -473.725 where: short stacking energy: -196.840 Base-Backbone interact. energy: -0.830 local terms energy: -206.878621 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -885.457071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.457071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.857071 (E_RNA) where: Base-Base interactions energy: -496.629 where: short stacking energy: -199.991 Base-Backbone interact. energy: -1.591 local terms energy: -212.637208 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -174.600 (S_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: 59 Temperature: 1.350000 Total energy: -747.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.616069 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -180.791 Base-Backbone interact. energy: 4.604 local terms energy: -197.450447 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: -131.400 (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: 60 Temperature: 0.900000 Total energy: -1029.803601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.803601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.803601 (E_RNA) where: Base-Base interactions energy: -588.523 where: short stacking energy: -250.710 Base-Backbone interact. energy: -1.492 local terms energy: -259.788450 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: -180.000 (S_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: 60 Temperature: 0.950000 Total energy: -1041.842185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.842185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.642185 (E_RNA) where: Base-Base interactions energy: -599.717 where: short stacking energy: -246.234 Base-Backbone interact. energy: -1.510 local terms energy: -262.415653 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: -178.200 (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: 60 Temperature: 1.000000 Total energy: -1012.454011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.454011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.454011 (E_RNA) where: Base-Base interactions energy: -576.187 where: short stacking energy: -231.699 Base-Backbone interact. energy: -1.188 local terms energy: -255.079133 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -995.508957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.508957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.508957 (E_RNA) where: Base-Base interactions energy: -565.378 where: short stacking energy: -235.327 Base-Backbone interact. energy: -0.420 local terms energy: -249.710512 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -963.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.321726 (E_RNA) where: Base-Base interactions energy: -550.847 where: short stacking energy: -212.499 Base-Backbone interact. energy: -1.559 local terms energy: -230.915666 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: -180.000 (S_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: 60 Temperature: 1.150000 Total energy: -965.913196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.913196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.713196 (E_RNA) where: Base-Base interactions energy: -549.099 where: short stacking energy: -225.828 Base-Backbone interact. energy: -0.347 local terms energy: -238.267284 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: -178.200 (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: 60 Temperature: 1.200000 Total energy: -908.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.896084 (E_RNA) where: Base-Base interactions energy: -508.936 where: short stacking energy: -202.534 Base-Backbone interact. energy: -1.045 local terms energy: -219.914913 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: -178.200 (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: 60 Temperature: 1.250000 Total energy: -863.343464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.343464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.543464 (E_RNA) where: Base-Base interactions energy: -499.263 where: short stacking energy: -199.321 Base-Backbone interact. energy: -1.519 local terms energy: -198.761493 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: -163.800 (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: 60 Temperature: 1.300000 Total energy: -885.843869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.843869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.443869 (E_RNA) where: Base-Base interactions energy: -499.136 where: short stacking energy: -207.307 Base-Backbone interact. energy: 1.144 local terms energy: -211.452441 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -176.400 (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: 60 Temperature: 1.350000 Total energy: -738.802436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.802436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002436 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -161.739 Base-Backbone interact. energy: -1.514 local terms energy: -186.922744 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: -136.800 (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: 61 Temperature: 0.900000 Total energy: -1028.530819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.530819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.530819 (E_RNA) where: Base-Base interactions energy: -580.786 where: short stacking energy: -253.715 Base-Backbone interact. energy: -1.321 local terms energy: -266.423899 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: -180.000 (S_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: 61 Temperature: 0.950000 Total energy: -1048.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.475272 (E_RNA) where: Base-Base interactions energy: -612.808 where: short stacking energy: -253.401 Base-Backbone interact. energy: 0.324 local terms energy: -259.990936 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: -176.400 (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: 61 Temperature: 1.000000 Total energy: -999.438104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.438104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.238104 (E_RNA) where: Base-Base interactions energy: -573.517 where: short stacking energy: -231.367 Base-Backbone interact. energy: 1.783 local terms energy: -249.503692 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: -178.200 (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: 61 Temperature: 1.050000 Total energy: -1009.130650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.130650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.730650 (E_RNA) where: Base-Base interactions energy: -562.269 where: short stacking energy: -245.610 Base-Backbone interact. energy: -1.648 local terms energy: -268.814477 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: -176.400 (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: 61 Temperature: 1.100000 Total energy: -980.223971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.223971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.223971 (E_RNA) where: Base-Base interactions energy: -559.593 where: short stacking energy: -223.791 Base-Backbone interact. energy: -1.090 local terms energy: -239.541525 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: -180.000 (S_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: 61 Temperature: 1.150000 Total energy: -959.750230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.750230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.750230 (E_RNA) where: Base-Base interactions energy: -547.101 where: short stacking energy: -219.348 Base-Backbone interact. energy: -1.744 local terms energy: -230.904739 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -931.187783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.187783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.387783 (E_RNA) where: Base-Base interactions energy: -525.907 where: short stacking energy: -215.811 Base-Backbone interact. energy: -0.887 local terms energy: -231.593719 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -68.464 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -907.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.552764 (E_RNA) where: Base-Base interactions energy: -510.775 where: short stacking energy: -212.996 Base-Backbone interact. energy: -0.242 local terms energy: -220.535134 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: -176.400 (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: 61 Temperature: 1.300000 Total energy: -847.374920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.374920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.374920 (E_RNA) where: Base-Base interactions energy: -479.079 where: short stacking energy: -187.476 Base-Backbone interact. energy: 0.146 local terms energy: -206.442156 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: -162.000 (S_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: 61 Temperature: 1.350000 Total energy: -720.980361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.980361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.180361 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -139.590 Base-Backbone interact. energy: -1.095 local terms energy: -186.929779 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: -136.800 (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: 62 Temperature: 0.900000 Total energy: -1048.850393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.850393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.850393 (E_RNA) where: Base-Base interactions energy: -598.799 where: short stacking energy: -263.773 Base-Backbone interact. energy: -1.294 local terms energy: -268.757377 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: -180.000 (S_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: 62 Temperature: 0.950000 Total energy: -1041.685958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.685958 (E_RNA) where: Base-Base interactions energy: -606.500 where: short stacking energy: -247.314 Base-Backbone interact. energy: -0.772 local terms energy: -254.414254 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -69.459 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1001.454738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.454738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.454738 (E_RNA) where: Base-Base interactions energy: -569.999 where: short stacking energy: -239.372 Base-Backbone interact. energy: -1.391 local terms energy: -250.064934 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1012.012510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.012510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.612510 (E_RNA) where: Base-Base interactions energy: -590.586 where: short stacking energy: -256.993 Base-Backbone interact. energy: -1.333 local terms energy: -243.693344 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: -176.400 (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: 62 Temperature: 1.100000 Total energy: -994.389894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.389894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.389894 (E_RNA) where: Base-Base interactions energy: -576.227 where: short stacking energy: -233.172 Base-Backbone interact. energy: -1.022 local terms energy: -237.140354 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: -180.000 (S_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: 62 Temperature: 1.150000 Total energy: -974.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.691472 (E_RNA) where: Base-Base interactions energy: -549.378 where: short stacking energy: -224.284 Base-Backbone interact. energy: 0.373 local terms energy: -247.686455 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: -178.200 (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: 62 Temperature: 1.200000 Total energy: -933.134950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.134950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.934950 (E_RNA) where: Base-Base interactions energy: -537.839 where: short stacking energy: -217.964 Base-Backbone interact. energy: -2.137 local terms energy: -214.958864 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: -178.200 (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: 62 Temperature: 1.250000 Total energy: -906.008984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.008984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.008984 (E_RNA) where: Base-Base interactions energy: -518.591 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.684 local terms energy: -206.733326 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: -180.000 (S_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: 62 Temperature: 1.300000 Total energy: -878.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.662126 (E_RNA) where: Base-Base interactions energy: -509.731 where: short stacking energy: -206.358 Base-Backbone interact. energy: -1.331 local terms energy: -196.600564 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -171.000 (S_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: -714.639957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.639957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439957 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.916 local terms energy: -207.103084 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -39.765 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1037.808657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.808657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.808657 (E_RNA) where: Base-Base interactions energy: -598.292 where: short stacking energy: -243.031 Base-Backbone interact. energy: -2.107 local terms energy: -257.409725 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: -180.000 (S_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: 63 Temperature: 0.950000 Total energy: -1046.588897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.588897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.188897 (E_RNA) where: Base-Base interactions energy: -617.471 where: short stacking energy: -255.542 Base-Backbone interact. energy: 2.375 local terms energy: -255.092548 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: -176.400 (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: 63 Temperature: 1.000000 Total energy: -1001.866409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.866409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.866409 (E_RNA) where: Base-Base interactions energy: -566.922 where: short stacking energy: -240.607 Base-Backbone interact. energy: -0.099 local terms energy: -254.845312 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1005.179325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.179325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.779325 (E_RNA) where: Base-Base interactions energy: -582.461 where: short stacking energy: -254.553 Base-Backbone interact. energy: 0.496 local terms energy: -246.814014 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: -176.400 (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: 63 Temperature: 1.100000 Total energy: -976.357966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.357966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.157966 (E_RNA) where: Base-Base interactions energy: -544.533 where: short stacking energy: -226.664 Base-Backbone interact. energy: 0.525 local terms energy: -254.149939 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: -178.200 (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: 63 Temperature: 1.150000 Total energy: -959.053489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.053489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.853489 (E_RNA) where: Base-Base interactions energy: -535.339 where: short stacking energy: -222.218 Base-Backbone interact. energy: 0.070 local terms energy: -245.584262 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: -178.200 (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: 63 Temperature: 1.200000 Total energy: -928.122870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.522870 (E_RNA) where: Base-Base interactions energy: -531.040 where: short stacking energy: -209.974 Base-Backbone interact. energy: -0.522 local terms energy: -221.960863 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -901.499970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.499970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.299970 (E_RNA) where: Base-Base interactions energy: -498.115 where: short stacking energy: -203.697 Base-Backbone interact. energy: -0.833 local terms energy: -224.351620 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: -178.200 (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: 63 Temperature: 1.300000 Total energy: -871.027339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.027339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.827339 (E_RNA) where: Base-Base interactions energy: -499.226 where: short stacking energy: -198.679 Base-Backbone interact. energy: -3.425 local terms energy: -199.176891 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: -169.200 (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: 63 Temperature: 1.350000 Total energy: -703.590212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.590212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790212 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -154.640 Base-Backbone interact. energy: 0.811 local terms energy: -182.576314 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -29.540 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: 64 Temperature: 0.900000 Total energy: -1068.158468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.158468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.158468 (E_RNA) where: Base-Base interactions energy: -621.646 where: short stacking energy: -250.278 Base-Backbone interact. energy: -1.747 local terms energy: -264.765704 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: -180.000 (S_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: 64 Temperature: 0.950000 Total energy: -1020.189644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.189644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.989644 (E_RNA) where: Base-Base interactions energy: -578.057 where: short stacking energy: -228.604 Base-Backbone interact. energy: -0.804 local terms energy: -263.129251 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: -178.200 (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: 64 Temperature: 1.000000 Total energy: -1015.033619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.033619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.033619 (E_RNA) where: Base-Base interactions energy: -565.518 where: short stacking energy: -246.365 Base-Backbone interact. energy: -2.580 local terms energy: -266.935673 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -997.873998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.873998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.673998 (E_RNA) where: Base-Base interactions energy: -559.854 where: short stacking energy: -236.139 Base-Backbone interact. energy: -2.854 local terms energy: -256.965695 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: -178.200 (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: 64 Temperature: 1.100000 Total energy: -986.463503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.463503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.063503 (E_RNA) where: Base-Base interactions energy: -560.724 where: short stacking energy: -236.839 Base-Backbone interact. energy: 0.493 local terms energy: -249.832126 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: -176.400 (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: 64 Temperature: 1.150000 Total energy: -958.202634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.202634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.402634 (E_RNA) where: Base-Base interactions energy: -542.459 where: short stacking energy: -216.300 Base-Backbone interact. energy: -1.869 local terms energy: -241.074883 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: -172.800 (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: 64 Temperature: 1.200000 Total energy: -933.549158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.549158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.149158 (E_RNA) where: Base-Base interactions energy: -527.128 where: short stacking energy: -212.574 Base-Backbone interact. energy: -2.213 local terms energy: -227.808672 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: -176.400 (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: 64 Temperature: 1.250000 Total energy: -903.825081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.825081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.425081 (E_RNA) where: Base-Base interactions energy: -526.265 where: short stacking energy: -198.312 Base-Backbone interact. energy: -1.287 local terms energy: -208.873248 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: -167.400 (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: 64 Temperature: 1.300000 Total energy: -867.258841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.258841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.058841 (E_RNA) where: Base-Base interactions energy: -503.402 where: short stacking energy: -208.250 Base-Backbone interact. energy: -0.367 local terms energy: -194.289725 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: -169.200 (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: 64 Temperature: 1.350000 Total energy: -708.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265309 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.293 local terms energy: -181.597725 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: -135.000 (S_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: 65 Temperature: 0.900000 Total energy: -1061.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.117634 (E_RNA) where: Base-Base interactions energy: -612.582 where: short stacking energy: -251.013 Base-Backbone interact. energy: -2.601 local terms energy: -265.934217 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1031.794903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.794903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.594903 (E_RNA) where: Base-Base interactions energy: -593.361 where: short stacking energy: -245.096 Base-Backbone interact. energy: -2.073 local terms energy: -258.160917 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -178.200 (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: 65 Temperature: 1.000000 Total energy: -999.168881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.168881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.768881 (E_RNA) where: Base-Base interactions energy: -583.193 where: short stacking energy: -239.880 Base-Backbone interact. energy: 0.502 local terms energy: -240.077552 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: -176.400 (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: 65 Temperature: 1.050000 Total energy: -996.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.080328 (E_RNA) where: Base-Base interactions energy: -577.731 where: short stacking energy: -233.630 Base-Backbone interact. energy: -0.461 local terms energy: -237.889035 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -972.363338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.363338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.363338 (E_RNA) where: Base-Base interactions energy: -551.781 where: short stacking energy: -220.246 Base-Backbone interact. energy: -1.881 local terms energy: -238.701057 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -950.695487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.695487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.295487 (E_RNA) where: Base-Base interactions energy: -539.451 where: short stacking energy: -211.872 Base-Backbone interact. energy: -0.485 local terms energy: -234.359752 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: -176.400 (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: 65 Temperature: 1.200000 Total energy: -923.291434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.291434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.491434 (E_RNA) where: Base-Base interactions energy: -495.595 where: short stacking energy: -203.860 Base-Backbone interact. energy: -0.391 local terms energy: -254.505617 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: -172.800 (S_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: 65 Temperature: 1.250000 Total energy: -896.292551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.092551 (E_RNA) where: Base-Base interactions energy: -522.328 where: short stacking energy: -209.783 Base-Backbone interact. energy: 0.552 local terms energy: -205.316947 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: -169.200 (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: 65 Temperature: 1.300000 Total energy: -858.642275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.642275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.642275 (E_RNA) where: Base-Base interactions energy: -483.710 where: short stacking energy: -185.129 Base-Backbone interact. energy: -1.061 local terms energy: -202.871074 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: -171.000 (S_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: -736.687136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.687136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887136 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -186.732 Base-Backbone interact. energy: -1.579 local terms energy: -183.454521 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1072.395361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.395361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.195361 (E_RNA) where: Base-Base interactions energy: -620.550 where: short stacking energy: -257.349 Base-Backbone interact. energy: -0.710 local terms energy: -272.935902 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: -178.200 (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: 66 Temperature: 0.950000 Total energy: -1044.712405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.712405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.712405 (E_RNA) where: Base-Base interactions energy: -592.857 where: short stacking energy: -255.924 Base-Backbone interact. energy: -2.498 local terms energy: -269.356762 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: -180.000 (S_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: -1003.501074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.501074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.901074 (E_RNA) where: Base-Base interactions energy: -573.110 where: short stacking energy: -238.125 Base-Backbone interact. energy: -1.806 local terms energy: -253.985596 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: -174.600 (S_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: 66 Temperature: 1.050000 Total energy: -980.846473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.846473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.446473 (E_RNA) where: Base-Base interactions energy: -572.947 where: short stacking energy: -240.273 Base-Backbone interact. energy: -1.325 local terms energy: -230.175068 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -971.835025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.835025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435025 (E_RNA) where: Base-Base interactions energy: -563.130 where: short stacking energy: -232.660 Base-Backbone interact. energy: -0.915 local terms energy: -231.389792 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: -176.400 (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: 66 Temperature: 1.150000 Total energy: -942.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.061686 (E_RNA) where: Base-Base interactions energy: -531.959 where: short stacking energy: -217.289 Base-Backbone interact. energy: 0.075 local terms energy: -234.178090 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: -176.400 (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: 66 Temperature: 1.200000 Total energy: -921.715473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.715473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.515473 (E_RNA) where: Base-Base interactions energy: -512.853 where: short stacking energy: -208.815 Base-Backbone interact. energy: -2.452 local terms energy: -237.210822 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: -169.200 (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: 66 Temperature: 1.250000 Total energy: -891.417907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.417907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.217907 (E_RNA) where: Base-Base interactions energy: -500.969 where: short stacking energy: -202.820 Base-Backbone interact. energy: -0.233 local terms energy: -221.015397 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: -169.200 (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: 66 Temperature: 1.300000 Total energy: -869.686380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.686380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.686380 (E_RNA) where: Base-Base interactions energy: -498.162 where: short stacking energy: -208.109 Base-Backbone interact. energy: 0.917 local terms energy: -201.441690 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: -171.000 (S_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: 66 Temperature: 1.350000 Total energy: -735.472480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.472480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472480 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -153.801 Base-Backbone interact. energy: -1.242 local terms energy: -205.280499 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: -135.000 (S_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: 67 Temperature: 0.900000 Total energy: -1060.763759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.763759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.363759 (E_RNA) where: Base-Base interactions energy: -610.390 where: short stacking energy: -246.962 Base-Backbone interact. energy: 0.822 local terms energy: -274.795689 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: -176.400 (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: 67 Temperature: 0.950000 Total energy: -1054.382564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.382564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.382564 (E_RNA) where: Base-Base interactions energy: -605.406 where: short stacking energy: -258.214 Base-Backbone interact. energy: -2.774 local terms energy: -266.202700 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: -180.000 (S_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: -1007.809401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.809401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.809401 (E_RNA) where: Base-Base interactions energy: -569.305 where: short stacking energy: -246.663 Base-Backbone interact. energy: -1.774 local terms energy: -256.730892 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: -180.000 (S_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: 67 Temperature: 1.050000 Total energy: -986.191251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.191251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.191251 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -235.152 Base-Backbone interact. energy: -1.248 local terms energy: -241.906472 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: -180.000 (S_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: 67 Temperature: 1.100000 Total energy: -976.219555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.219555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.019555 (E_RNA) where: Base-Base interactions energy: -552.513 where: short stacking energy: -233.529 Base-Backbone interact. energy: 1.226 local terms energy: -246.732703 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: -178.200 (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: 67 Temperature: 1.150000 Total energy: -948.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.381798 (E_RNA) where: Base-Base interactions energy: -534.634 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.784 local terms energy: -236.963991 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: -176.400 (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: 67 Temperature: 1.200000 Total energy: -936.378237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.378237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.378237 (E_RNA) where: Base-Base interactions energy: -535.743 where: short stacking energy: -224.584 Base-Backbone interact. energy: -0.115 local terms energy: -229.520854 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: -171.000 (S_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: 67 Temperature: 1.250000 Total energy: -886.325880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.325880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125880 (E_RNA) where: Base-Base interactions energy: -514.314 where: short stacking energy: -209.698 Base-Backbone interact. energy: -0.803 local terms energy: -202.008978 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: -169.200 (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: 67 Temperature: 1.300000 Total energy: -886.549269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.549269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.349269 (E_RNA) where: Base-Base interactions energy: -507.560 where: short stacking energy: -216.810 Base-Backbone interact. energy: 0.223 local terms energy: -210.012358 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: -169.200 (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: 67 Temperature: 1.350000 Total energy: -722.021528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.021528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421528 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.444 local terms energy: -170.803477 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1064.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.672489 (E_RNA) where: Base-Base interactions energy: -614.623 where: short stacking energy: -253.878 Base-Backbone interact. energy: -3.502 local terms energy: -268.547582 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: -178.200 (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: 68 Temperature: 0.950000 Total energy: -1045.805134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.805134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.805134 (E_RNA) where: Base-Base interactions energy: -609.633 where: short stacking energy: -237.786 Base-Backbone interact. energy: -0.369 local terms energy: -255.802472 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: -180.000 (S_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: -1007.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.907849 (E_RNA) where: Base-Base interactions energy: -572.024 where: short stacking energy: -232.355 Base-Backbone interact. energy: -1.184 local terms energy: -259.699641 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: -174.600 (S_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: 68 Temperature: 1.050000 Total energy: -987.405752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.405752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.005752 (E_RNA) where: Base-Base interactions energy: -559.843 where: short stacking energy: -230.853 Base-Backbone interact. energy: 0.075 local terms energy: -251.237324 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: -176.400 (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: 68 Temperature: 1.100000 Total energy: -971.417375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.417375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.217375 (E_RNA) where: Base-Base interactions energy: -543.088 where: short stacking energy: -218.924 Base-Backbone interact. energy: -0.139 local terms energy: -249.990397 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: -178.200 (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: 68 Temperature: 1.150000 Total energy: -949.819779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.819779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.819779 (E_RNA) where: Base-Base interactions energy: -532.322 where: short stacking energy: -227.205 Base-Backbone interact. energy: -1.363 local terms energy: -236.134379 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: -180.000 (S_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: 68 Temperature: 1.200000 Total energy: -916.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.155319 (E_RNA) where: Base-Base interactions energy: -513.823 where: short stacking energy: -218.757 Base-Backbone interact. energy: -1.950 local terms energy: -231.381674 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: -169.200 (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: 68 Temperature: 1.250000 Total energy: -914.693973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.693973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.493973 (E_RNA) where: Base-Base interactions energy: -522.403 where: short stacking energy: -205.593 Base-Backbone interact. energy: 1.403 local terms energy: -215.494096 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: -178.200 (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: 68 Temperature: 1.300000 Total energy: -902.750426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.750426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.750426 (E_RNA) where: Base-Base interactions energy: -494.297 where: short stacking energy: -206.600 Base-Backbone interact. energy: -0.621 local terms energy: -227.832445 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: -180.000 (S_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: 68 Temperature: 1.350000 Total energy: -727.139780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.139780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139780 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -161.097 Base-Backbone interact. energy: 0.460 local terms energy: -179.088219 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.735 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1058.178440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.178440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.978440 (E_RNA) where: Base-Base interactions energy: -610.637 where: short stacking energy: -253.765 Base-Backbone interact. energy: -0.963 local terms energy: -268.377933 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: -178.200 (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: 69 Temperature: 0.950000 Total energy: -1050.289654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.289654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.089654 (E_RNA) where: Base-Base interactions energy: -629.173 where: short stacking energy: -251.204 Base-Backbone interact. energy: -1.760 local terms energy: -241.156944 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: -178.200 (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: 69 Temperature: 1.000000 Total energy: -1020.422840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.422840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.222840 (E_RNA) where: Base-Base interactions energy: -578.170 where: short stacking energy: -247.794 Base-Backbone interact. energy: -1.641 local terms energy: -262.411596 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -72.718 Dist. restrs. and SS energy: -178.200 (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: 69 Temperature: 1.050000 Total energy: -1014.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.718106 (E_RNA) where: Base-Base interactions energy: -587.114 where: short stacking energy: -242.312 Base-Backbone interact. energy: -0.618 local terms energy: -248.986177 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: -178.200 (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: 69 Temperature: 1.100000 Total energy: -985.507758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.507758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.507758 (E_RNA) where: Base-Base interactions energy: -574.592 where: short stacking energy: -236.935 Base-Backbone interact. energy: -0.443 local terms energy: -230.472789 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: -180.000 (S_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: 69 Temperature: 1.150000 Total energy: -947.448587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.448587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.048587 (E_RNA) where: Base-Base interactions energy: -538.278 where: short stacking energy: -231.358 Base-Backbone interact. energy: 1.591 local terms energy: -234.361389 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: -176.400 (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: 69 Temperature: 1.200000 Total energy: -910.914439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.914439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.314439 (E_RNA) where: Base-Base interactions energy: -516.679 where: short stacking energy: -211.941 Base-Backbone interact. energy: -0.681 local terms energy: -227.953885 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -899.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.603057 (E_RNA) where: Base-Base interactions energy: -513.560 where: short stacking energy: -199.545 Base-Backbone interact. energy: -2.413 local terms energy: -210.630030 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: -172.800 (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: 69 Temperature: 1.300000 Total energy: -884.929128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.929128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.129128 (E_RNA) where: Base-Base interactions energy: -495.272 where: short stacking energy: -214.780 Base-Backbone interact. energy: 0.627 local terms energy: -217.484401 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -172.800 (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: 69 Temperature: 1.350000 Total energy: -726.679325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.679325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279325 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -168.962 Base-Backbone interact. energy: 0.968 local terms energy: -179.796291 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: -131.400 (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: 70 Temperature: 0.900000 Total energy: -1061.566210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.566210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.166210 (E_RNA) where: Base-Base interactions energy: -616.482 where: short stacking energy: -255.477 Base-Backbone interact. energy: -1.495 local terms energy: -267.189862 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: -176.400 (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: 70 Temperature: 0.950000 Total energy: -1025.852253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.852253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.052253 (E_RNA) where: Base-Base interactions energy: -578.396 where: short stacking energy: -232.996 Base-Backbone interact. energy: -1.364 local terms energy: -273.291688 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: -172.800 (S_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: 70 Temperature: 1.000000 Total energy: -1013.050779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.050779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.850779 (E_RNA) where: Base-Base interactions energy: -578.616 where: short stacking energy: -258.291 Base-Backbone interact. energy: 0.740 local terms energy: -256.975191 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: -178.200 (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: 70 Temperature: 1.050000 Total energy: -988.572608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.572608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.372608 (E_RNA) where: Base-Base interactions energy: -556.608 where: short stacking energy: -239.147 Base-Backbone interact. energy: -0.605 local terms energy: -253.159530 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: -178.200 (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: 70 Temperature: 1.100000 Total energy: -962.439613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.439613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.039613 (E_RNA) where: Base-Base interactions energy: -558.122 where: short stacking energy: -226.726 Base-Backbone interact. energy: -0.184 local terms energy: -227.734399 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -954.217881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.417881 (E_RNA) where: Base-Base interactions energy: -543.048 where: short stacking energy: -211.578 Base-Backbone interact. energy: -1.620 local terms energy: -236.749924 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: -172.800 (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: 70 Temperature: 1.200000 Total energy: -907.617221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.617221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.217221 (E_RNA) where: Base-Base interactions energy: -508.981 where: short stacking energy: -214.418 Base-Backbone interact. energy: -1.799 local terms energy: -220.437000 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -176.400 (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: 70 Temperature: 1.250000 Total energy: -862.744022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.744022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.144022 (E_RNA) where: Base-Base interactions energy: -492.925 where: short stacking energy: -190.185 Base-Backbone interact. energy: -0.427 local terms energy: -194.791515 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -874.702722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.702722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.302722 (E_RNA) where: Base-Base interactions energy: -494.597 where: short stacking energy: -208.903 Base-Backbone interact. energy: -1.242 local terms energy: -211.464472 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: -167.400 (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: 70 Temperature: 1.350000 Total energy: -743.190934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.190934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.990934 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -168.664 Base-Backbone interact. energy: 1.815 local terms energy: -184.497515 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: -142.200 (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: 71 Temperature: 0.900000 Total energy: -1065.142480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.142480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.142480 (E_RNA) where: Base-Base interactions energy: -609.114 where: short stacking energy: -249.284 Base-Backbone interact. energy: 0.318 local terms energy: -276.346268 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1024.547502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.547502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.747502 (E_RNA) where: Base-Base interactions energy: -582.155 where: short stacking energy: -248.535 Base-Backbone interact. energy: -1.166 local terms energy: -268.425670 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: -172.800 (S_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: 71 Temperature: 1.000000 Total energy: -998.080537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.080537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.880537 (E_RNA) where: Base-Base interactions energy: -568.684 where: short stacking energy: -247.444 Base-Backbone interact. energy: -0.097 local terms energy: -251.099758 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: -178.200 (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: 71 Temperature: 1.050000 Total energy: -1003.741757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.741757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.541757 (E_RNA) where: Base-Base interactions energy: -568.703 where: short stacking energy: -246.848 Base-Backbone interact. energy: -1.505 local terms energy: -255.333876 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: -178.200 (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: 71 Temperature: 1.100000 Total energy: -981.346984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.346984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.346984 (E_RNA) where: Base-Base interactions energy: -561.134 where: short stacking energy: -231.702 Base-Backbone interact. energy: -1.484 local terms energy: -247.729162 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: -171.000 (S_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: -960.420346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.420346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.420346 (E_RNA) where: Base-Base interactions energy: -550.024 where: short stacking energy: -220.821 Base-Backbone interact. energy: -0.928 local terms energy: -229.467790 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -939.164105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.164105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.764105 (E_RNA) where: Base-Base interactions energy: -524.756 where: short stacking energy: -221.227 Base-Backbone interact. energy: -0.809 local terms energy: -237.199343 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: -176.400 (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: 71 Temperature: 1.250000 Total energy: -896.848056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.848056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.448056 (E_RNA) where: Base-Base interactions energy: -512.133 where: short stacking energy: -211.975 Base-Backbone interact. energy: 0.950 local terms energy: -209.264698 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: -176.400 (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: 71 Temperature: 1.300000 Total energy: -873.994359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.994359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.394359 (E_RNA) where: Base-Base interactions energy: -490.583 where: short stacking energy: -191.621 Base-Backbone interact. energy: -3.689 local terms energy: -214.121639 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: -165.600 (S_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: 71 Temperature: 1.350000 Total energy: -746.713183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.713183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313183 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -176.121 Base-Backbone interact. energy: -1.726 local terms energy: -160.484181 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: -149.400 (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: 72 Temperature: 0.900000 Total energy: -1057.677945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.677945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.677945 (E_RNA) where: Base-Base interactions energy: -613.186 where: short stacking energy: -251.848 Base-Backbone interact. energy: -0.288 local terms energy: -264.204294 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1034.845154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.845154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.645154 (E_RNA) where: Base-Base interactions energy: -598.307 where: short stacking energy: -258.259 Base-Backbone interact. energy: -1.507 local terms energy: -256.831003 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -70.831 Dist. restrs. and SS energy: -178.200 (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: 72 Temperature: 1.000000 Total energy: -995.015037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.015037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.615037 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -233.611 Base-Backbone interact. energy: -1.135 local terms energy: -259.783581 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: -176.400 (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: 72 Temperature: 1.050000 Total energy: -985.466471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.466471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.066471 (E_RNA) where: Base-Base interactions energy: -554.986 where: short stacking energy: -236.584 Base-Backbone interact. energy: -1.503 local terms energy: -252.578051 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -987.363943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.363943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.163943 (E_RNA) where: Base-Base interactions energy: -559.819 where: short stacking energy: -232.470 Base-Backbone interact. energy: -1.382 local terms energy: -247.962988 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -178.200 (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: 72 Temperature: 1.150000 Total energy: -954.192390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.192390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.792390 (E_RNA) where: Base-Base interactions energy: -539.702 where: short stacking energy: -222.847 Base-Backbone interact. energy: 2.198 local terms energy: -240.288964 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: -176.400 (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: 72 Temperature: 1.200000 Total energy: -957.715053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.715053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.715053 (E_RNA) where: Base-Base interactions energy: -541.152 where: short stacking energy: -223.126 Base-Backbone interact. energy: 0.900 local terms energy: -237.462623 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -894.320505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.320505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.920505 (E_RNA) where: Base-Base interactions energy: -502.879 where: short stacking energy: -202.011 Base-Backbone interact. energy: -3.498 local terms energy: -220.543447 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: -167.400 (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: 72 Temperature: 1.300000 Total energy: -862.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.253079 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -203.887 Base-Backbone interact. energy: -0.596 local terms energy: -193.192097 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: -169.200 (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: 72 Temperature: 1.350000 Total energy: -735.572887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.572887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972887 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -173.387 Base-Backbone interact. energy: -2.592 local terms energy: -177.035386 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: -138.600 (S_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: 73 Temperature: 0.900000 Total energy: -1065.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.155156 (E_RNA) where: Base-Base interactions energy: -628.584 where: short stacking energy: -257.544 Base-Backbone interact. energy: -0.944 local terms energy: -261.626596 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1029.363980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.363980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.163980 (E_RNA) where: Base-Base interactions energy: -581.230 where: short stacking energy: -245.017 Base-Backbone interact. energy: -0.329 local terms energy: -269.604968 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: -178.200 (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: 73 Temperature: 1.000000 Total energy: -1005.835466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.835466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.435466 (E_RNA) where: Base-Base interactions energy: -570.043 where: short stacking energy: -255.041 Base-Backbone interact. energy: 0.379 local terms energy: -259.771294 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: -176.400 (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: 73 Temperature: 1.050000 Total energy: -1001.782475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.782475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.182475 (E_RNA) where: Base-Base interactions energy: -570.271 where: short stacking energy: -247.926 Base-Backbone interact. energy: -1.366 local terms energy: -255.545764 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -972.173032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.173032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.973032 (E_RNA) where: Base-Base interactions energy: -569.547 where: short stacking energy: -237.338 Base-Backbone interact. energy: -0.017 local terms energy: -224.408721 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: -178.200 (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: 73 Temperature: 1.150000 Total energy: -952.504824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.504824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.304824 (E_RNA) where: Base-Base interactions energy: -557.716 where: short stacking energy: -227.311 Base-Backbone interact. energy: 0.712 local terms energy: -217.301111 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -952.080759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.080759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.880759 (E_RNA) where: Base-Base interactions energy: -534.517 where: short stacking energy: -222.757 Base-Backbone interact. energy: -0.320 local terms energy: -239.043779 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: -178.200 (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: 73 Temperature: 1.250000 Total energy: -860.744540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.744540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.744540 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -180.423 Base-Backbone interact. energy: -3.390 local terms energy: -206.603023 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: -171.000 (S_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: 73 Temperature: 1.300000 Total energy: -881.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.005858 (E_RNA) where: Base-Base interactions energy: -498.361 where: short stacking energy: -197.464 Base-Backbone interact. energy: -0.063 local terms energy: -211.581538 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: -171.000 (S_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: 73 Temperature: 1.350000 Total energy: -782.910524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.910524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.110524 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -171.010 Base-Backbone interact. energy: 1.235 local terms energy: -185.933920 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -154.800 (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: -1069.647727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.647727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.647727 (E_RNA) where: Base-Base interactions energy: -632.417 where: short stacking energy: -254.616 Base-Backbone interact. energy: 0.014 local terms energy: -257.245567 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1034.819841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.819841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.219841 (E_RNA) where: Base-Base interactions energy: -599.152 where: short stacking energy: -238.236 Base-Backbone interact. energy: -2.446 local terms energy: -258.620975 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: -174.600 (S_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: 74 Temperature: 1.000000 Total energy: -1000.438987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.438987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.238987 (E_RNA) where: Base-Base interactions energy: -565.324 where: short stacking energy: -232.634 Base-Backbone interact. energy: 0.460 local terms energy: -257.375333 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: -178.200 (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: -989.809135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.809135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.609135 (E_RNA) where: Base-Base interactions energy: -565.622 where: short stacking energy: -242.703 Base-Backbone interact. energy: -0.828 local terms energy: -245.159499 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: -178.200 (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: 74 Temperature: 1.100000 Total energy: -971.466751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.466751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.466751 (E_RNA) where: Base-Base interactions energy: -549.729 where: short stacking energy: -231.690 Base-Backbone interact. energy: -0.425 local terms energy: -241.312425 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -944.131966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.131966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.531966 (E_RNA) where: Base-Base interactions energy: -522.585 where: short stacking energy: -210.334 Base-Backbone interact. energy: -1.060 local terms energy: -245.886591 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -942.355079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.355079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.355079 (E_RNA) where: Base-Base interactions energy: -537.683 where: short stacking energy: -225.321 Base-Backbone interact. energy: -1.443 local terms energy: -223.229455 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: -180.000 (S_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: 74 Temperature: 1.250000 Total energy: -857.185099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.185099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.985099 (E_RNA) where: Base-Base interactions energy: -487.118 where: short stacking energy: -195.591 Base-Backbone interact. energy: -0.465 local terms energy: -209.401668 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: -160.200 (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: 74 Temperature: 1.300000 Total energy: -859.713660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.713660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.313660 (E_RNA) where: Base-Base interactions energy: -495.373 where: short stacking energy: -202.901 Base-Backbone interact. energy: -0.902 local terms energy: -196.038856 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: -167.400 (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: 74 Temperature: 1.350000 Total energy: -787.950760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.950760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.150760 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.230 local terms energy: -192.162974 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -154.800 (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: 75 Temperature: 0.900000 Total energy: -1081.320550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.320550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.320550 (E_RNA) where: Base-Base interactions energy: -619.127 where: short stacking energy: -257.792 Base-Backbone interact. energy: -1.361 local terms energy: -280.832636 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1026.257187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.257187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.257187 (E_RNA) where: Base-Base interactions energy: -581.479 where: short stacking energy: -231.511 Base-Backbone interact. energy: -4.970 local terms energy: -268.807511 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -171.000 (S_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: 75 Temperature: 1.000000 Total energy: -1015.192056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.192056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.192056 (E_RNA) where: Base-Base interactions energy: -576.087 where: short stacking energy: -232.017 Base-Backbone interact. energy: -0.518 local terms energy: -258.587171 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -990.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.966622 (E_RNA) where: Base-Base interactions energy: -568.472 where: short stacking energy: -248.154 Base-Backbone interact. energy: -0.137 local terms energy: -242.357118 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: -180.000 (S_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: 75 Temperature: 1.100000 Total energy: -960.258680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.258680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.658680 (E_RNA) where: Base-Base interactions energy: -565.037 where: short stacking energy: -226.009 Base-Backbone interact. energy: -1.014 local terms energy: -219.607618 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -957.011527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.011527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.611527 (E_RNA) where: Base-Base interactions energy: -538.517 where: short stacking energy: -209.686 Base-Backbone interact. energy: -1.865 local terms energy: -240.229799 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: -176.400 (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: 75 Temperature: 1.200000 Total energy: -922.553750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.553750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.953750 (E_RNA) where: Base-Base interactions energy: -535.177 where: short stacking energy: -219.275 Base-Backbone interact. energy: -0.220 local terms energy: -212.556907 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -923.907807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.907807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.707807 (E_RNA) where: Base-Base interactions energy: -528.292 where: short stacking energy: -222.014 Base-Backbone interact. energy: -0.359 local terms energy: -217.056285 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: -178.200 (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: 75 Temperature: 1.300000 Total energy: -851.833265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.033265 (E_RNA) where: Base-Base interactions energy: -477.106 where: short stacking energy: -185.053 Base-Backbone interact. energy: -0.934 local terms energy: -200.992865 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: -172.800 (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: 75 Temperature: 1.350000 Total energy: -795.262341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.262341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.062341 (E_RNA) where: Base-Base interactions energy: -453.144 where: short stacking energy: -184.241 Base-Backbone interact. energy: -1.680 local terms energy: -189.238897 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: -151.200 (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: 76 Temperature: 0.900000 Total energy: -1069.373142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.373142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.173142 (E_RNA) where: Base-Base interactions energy: -630.050 where: short stacking energy: -242.050 Base-Backbone interact. energy: -0.517 local terms energy: -269.606656 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: -169.200 (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: 76 Temperature: 0.950000 Total energy: -1030.721387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.721387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.921387 (E_RNA) where: Base-Base interactions energy: -595.452 where: short stacking energy: -256.455 Base-Backbone interact. energy: -0.358 local terms energy: -262.111570 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1022.995400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.995400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.995400 (E_RNA) where: Base-Base interactions energy: -580.288 where: short stacking energy: -246.131 Base-Backbone interact. energy: -1.227 local terms energy: -261.480471 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: -180.000 (S_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: 76 Temperature: 1.050000 Total energy: -1002.331256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.331256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.331256 (E_RNA) where: Base-Base interactions energy: -570.511 where: short stacking energy: -251.157 Base-Backbone interact. energy: -0.813 local terms energy: -251.007543 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -180.000 (S_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: 76 Temperature: 1.100000 Total energy: -970.288823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.288823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.088823 (E_RNA) where: Base-Base interactions energy: -556.044 where: short stacking energy: -238.224 Base-Backbone interact. energy: -0.881 local terms energy: -235.163925 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: -178.200 (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: 76 Temperature: 1.150000 Total energy: -956.840327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.840327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.840327 (E_RNA) where: Base-Base interactions energy: -525.551 where: short stacking energy: -223.810 Base-Backbone interact. energy: -1.421 local terms energy: -249.868451 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -65.407 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -928.922892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.922892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.522892 (E_RNA) where: Base-Base interactions energy: -533.678 where: short stacking energy: -221.070 Base-Backbone interact. energy: -0.020 local terms energy: -218.824757 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: -176.400 (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: 76 Temperature: 1.250000 Total energy: -939.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.432562 (E_RNA) where: Base-Base interactions energy: -531.127 where: short stacking energy: -212.630 Base-Backbone interact. energy: -0.618 local terms energy: -231.687650 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: -176.400 (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: 76 Temperature: 1.300000 Total energy: -872.000359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.000359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.800359 (E_RNA) where: Base-Base interactions energy: -494.672 where: short stacking energy: -190.250 Base-Backbone interact. energy: 0.602 local terms energy: -199.730057 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: -178.200 (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: 76 Temperature: 1.350000 Total energy: -786.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.853042 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -178.324 Base-Backbone interact. energy: -2.327 local terms energy: -186.205870 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: -156.600 (S_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: -1069.858813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.858813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.258813 (E_RNA) where: Base-Base interactions energy: -642.572 where: short stacking energy: -256.310 Base-Backbone interact. energy: 1.490 local terms energy: -254.176872 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1031.186291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.186291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.586291 (E_RNA) where: Base-Base interactions energy: -594.243 where: short stacking energy: -240.369 Base-Backbone interact. energy: -0.952 local terms energy: -261.391104 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: -174.600 (S_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: 77 Temperature: 1.000000 Total energy: -1003.902433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.902433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.702433 (E_RNA) where: Base-Base interactions energy: -566.803 where: short stacking energy: -217.700 Base-Backbone interact. energy: -0.373 local terms energy: -258.526943 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: -178.200 (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: 77 Temperature: 1.050000 Total energy: -998.897311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.897311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.897311 (E_RNA) where: Base-Base interactions energy: -557.254 where: short stacking energy: -225.010 Base-Backbone interact. energy: -0.468 local terms energy: -261.175486 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -986.552692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.552692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.352692 (E_RNA) where: Base-Base interactions energy: -560.231 where: short stacking energy: -238.040 Base-Backbone interact. energy: -1.172 local terms energy: -246.949411 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: -178.200 (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: 77 Temperature: 1.150000 Total energy: -958.751753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.751753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.751753 (E_RNA) where: Base-Base interactions energy: -547.568 where: short stacking energy: -215.482 Base-Backbone interact. energy: -1.275 local terms energy: -229.908320 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -928.762364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.762364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.362364 (E_RNA) where: Base-Base interactions energy: -515.542 where: short stacking energy: -209.878 Base-Backbone interact. energy: -0.824 local terms energy: -235.995534 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: -176.400 (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: 77 Temperature: 1.250000 Total energy: -913.808891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.808891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.808891 (E_RNA) where: Base-Base interactions energy: -525.416 where: short stacking energy: -202.687 Base-Backbone interact. energy: -1.887 local terms energy: -206.506334 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -902.270634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.270634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.270634 (E_RNA) where: Base-Base interactions energy: -513.357 where: short stacking energy: -206.103 Base-Backbone interact. energy: -1.343 local terms energy: -216.571249 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: -171.000 (S_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: 77 Temperature: 1.350000 Total energy: -738.938370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.938370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.938370 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -167.297 Base-Backbone interact. energy: 2.923 local terms energy: -167.315121 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -144.000 (S_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: 78 Temperature: 0.900000 Total energy: -1067.420183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.420183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.420183 (E_RNA) where: Base-Base interactions energy: -631.492 where: short stacking energy: -257.565 Base-Backbone interact. energy: -2.883 local terms energy: -262.045606 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1033.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.743846 (E_RNA) where: Base-Base interactions energy: -601.978 where: short stacking energy: -250.401 Base-Backbone interact. energy: -1.349 local terms energy: -257.416488 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: -172.800 (S_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: 78 Temperature: 1.000000 Total energy: -1010.825730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.825730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.825730 (E_RNA) where: Base-Base interactions energy: -575.986 where: short stacking energy: -238.497 Base-Backbone interact. energy: -3.898 local terms energy: -250.942051 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -68.786 Dist. restrs. and SS energy: -180.000 (S_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: 78 Temperature: 1.050000 Total energy: -995.003870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.003870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.803870 (E_RNA) where: Base-Base interactions energy: -556.422 where: short stacking energy: -227.800 Base-Backbone interact. energy: -0.599 local terms energy: -259.783100 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: -178.200 (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: 78 Temperature: 1.100000 Total energy: -961.397521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.397521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.597521 (E_RNA) where: Base-Base interactions energy: -539.963 where: short stacking energy: -231.760 Base-Backbone interact. energy: -2.024 local terms energy: -246.610729 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -976.813552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.813552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.613552 (E_RNA) where: Base-Base interactions energy: -571.569 where: short stacking energy: -231.922 Base-Backbone interact. energy: 2.085 local terms energy: -229.129650 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: -178.200 (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: 78 Temperature: 1.200000 Total energy: -919.887772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.887772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.287772 (E_RNA) where: Base-Base interactions energy: -532.933 where: short stacking energy: -208.985 Base-Backbone interact. energy: -1.214 local terms energy: -211.140981 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -932.084571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.084571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.684571 (E_RNA) where: Base-Base interactions energy: -537.514 where: short stacking energy: -211.489 Base-Backbone interact. energy: -2.122 local terms energy: -216.048620 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: -176.400 (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: 78 Temperature: 1.300000 Total energy: -912.827764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.827764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.427764 (E_RNA) where: Base-Base interactions energy: -520.534 where: short stacking energy: -208.977 Base-Backbone interact. energy: -1.112 local terms energy: -214.781736 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: -176.400 (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: 78 Temperature: 1.350000 Total energy: -756.431725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.431725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.231725 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -162.875 Base-Backbone interact. energy: -1.400 local terms energy: -188.863509 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: -142.200 (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: 79 Temperature: 0.900000 Total energy: -1074.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.749356 (E_RNA) where: Base-Base interactions energy: -619.595 where: short stacking energy: -252.495 Base-Backbone interact. energy: -1.258 local terms energy: -273.896959 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -72.566 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1033.021854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.021854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.821854 (E_RNA) where: Base-Base interactions energy: -594.555 where: short stacking energy: -252.859 Base-Backbone interact. energy: -0.986 local terms energy: -259.280939 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: -178.200 (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: 79 Temperature: 1.000000 Total energy: -1019.454103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.454103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.454103 (E_RNA) where: Base-Base interactions energy: -575.282 where: short stacking energy: -240.473 Base-Backbone interact. energy: -1.254 local terms energy: -271.918836 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: -171.000 (S_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: 79 Temperature: 1.050000 Total energy: -995.698249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.698249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.498249 (E_RNA) where: Base-Base interactions energy: -574.269 where: short stacking energy: -253.068 Base-Backbone interact. energy: -1.241 local terms energy: -241.987922 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: -178.200 (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: 79 Temperature: 1.100000 Total energy: -974.807102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.807102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.407102 (E_RNA) where: Base-Base interactions energy: -565.502 where: short stacking energy: -235.937 Base-Backbone interact. energy: -2.325 local terms energy: -230.580366 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: -176.400 (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: 79 Temperature: 1.150000 Total energy: -946.435369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.435369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.235369 (E_RNA) where: Base-Base interactions energy: -535.159 where: short stacking energy: -220.616 Base-Backbone interact. energy: -0.797 local terms energy: -232.279754 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: -178.200 (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: 79 Temperature: 1.200000 Total energy: -956.687654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.687654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.087654 (E_RNA) where: Base-Base interactions energy: -556.025 where: short stacking energy: -231.011 Base-Backbone interact. energy: -1.628 local terms energy: -224.434346 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -925.963733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.963733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.563733 (E_RNA) where: Base-Base interactions energy: -535.533 where: short stacking energy: -214.379 Base-Backbone interact. energy: -1.585 local terms energy: -212.445781 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: -176.400 (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: 79 Temperature: 1.300000 Total energy: -922.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.150066 (E_RNA) where: Base-Base interactions energy: -525.163 where: short stacking energy: -196.813 Base-Backbone interact. energy: 4.779 local terms energy: -223.765532 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: -178.200 (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: 79 Temperature: 1.350000 Total energy: -746.259773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.259773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.859773 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -177.835 Base-Backbone interact. energy: -1.098 local terms energy: -193.971433 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: -131.400 (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: 80 Temperature: 0.900000 Total energy: -1069.242971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.242971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.242971 (E_RNA) where: Base-Base interactions energy: -632.561 where: short stacking energy: -256.401 Base-Backbone interact. energy: -0.509 local terms energy: -256.172800 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1025.335504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.335504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.335504 (E_RNA) where: Base-Base interactions energy: -572.818 where: short stacking energy: -238.852 Base-Backbone interact. energy: -1.047 local terms energy: -271.470430 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: -180.000 (S_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: 80 Temperature: 1.000000 Total energy: -1014.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.711727 (E_RNA) where: Base-Base interactions energy: -595.318 where: short stacking energy: -244.750 Base-Backbone interact. energy: -0.986 local terms energy: -241.407367 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: -176.400 (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: 80 Temperature: 1.050000 Total energy: -997.859629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.859629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.259629 (E_RNA) where: Base-Base interactions energy: -559.127 where: short stacking energy: -238.681 Base-Backbone interact. energy: -1.237 local terms energy: -262.895445 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -76.159 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -978.374871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.374871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.574871 (E_RNA) where: Base-Base interactions energy: -558.972 where: short stacking energy: -239.413 Base-Backbone interact. energy: -1.325 local terms energy: -245.277967 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: -172.800 (S_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: 80 Temperature: 1.150000 Total energy: -943.402653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.402653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.402653 (E_RNA) where: Base-Base interactions energy: -550.972 where: short stacking energy: -219.484 Base-Backbone interact. energy: 0.823 local terms energy: -213.253663 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: -180.000 (S_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: 80 Temperature: 1.200000 Total energy: -947.830758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.830758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.830758 (E_RNA) where: Base-Base interactions energy: -539.366 where: short stacking energy: -224.456 Base-Backbone interact. energy: -0.321 local terms energy: -228.143743 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: -180.000 (S_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: 80 Temperature: 1.250000 Total energy: -921.614624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.014624 (E_RNA) where: Base-Base interactions energy: -528.534 where: short stacking energy: -219.569 Base-Backbone interact. energy: -0.365 local terms energy: -218.115859 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -896.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.288817 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -207.219 Base-Backbone interact. energy: -1.671 local terms energy: -221.135810 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: -174.600 (S_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: 80 Temperature: 1.350000 Total energy: -741.707612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.707612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107612 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -173.504 Base-Backbone interact. energy: 1.645 local terms energy: -196.365571 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: -138.600 (S_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: 81 Temperature: 0.900000 Total energy: -1072.556666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.556666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.556666 (E_RNA) where: Base-Base interactions energy: -629.336 where: short stacking energy: -252.322 Base-Backbone interact. energy: -0.175 local terms energy: -263.045487 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: -180.000 (S_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: 81 Temperature: 0.950000 Total energy: -1031.251468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.251468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.051468 (E_RNA) where: Base-Base interactions energy: -598.824 where: short stacking energy: -244.436 Base-Backbone interact. energy: -0.066 local terms energy: -254.161065 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: -178.200 (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: 81 Temperature: 1.000000 Total energy: -1001.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.331449 (E_RNA) where: Base-Base interactions energy: -572.453 where: short stacking energy: -232.857 Base-Backbone interact. energy: 0.463 local terms energy: -249.341405 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -992.502998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.502998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.902998 (E_RNA) where: Base-Base interactions energy: -564.265 where: short stacking energy: -225.159 Base-Backbone interact. energy: -0.272 local terms energy: -253.366056 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -972.720212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.120212 (E_RNA) where: Base-Base interactions energy: -558.998 where: short stacking energy: -239.446 Base-Backbone interact. energy: -1.407 local terms energy: -237.715270 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: -174.600 (S_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: 81 Temperature: 1.150000 Total energy: -966.235435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.235435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.235435 (E_RNA) where: Base-Base interactions energy: -556.417 where: short stacking energy: -246.932 Base-Backbone interact. energy: 1.033 local terms energy: -239.852087 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: -171.000 (S_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: 81 Temperature: 1.200000 Total energy: -934.218032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.218032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.018032 (E_RNA) where: Base-Base interactions energy: -521.028 where: short stacking energy: -212.485 Base-Backbone interact. energy: -3.419 local terms energy: -231.570750 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: -178.200 (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: 81 Temperature: 1.250000 Total energy: -923.958266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.958266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.558266 (E_RNA) where: Base-Base interactions energy: -519.743 where: short stacking energy: -214.564 Base-Backbone interact. energy: 1.190 local terms energy: -229.005009 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: -176.400 (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: 81 Temperature: 1.300000 Total energy: -897.080154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.080154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.480154 (E_RNA) where: Base-Base interactions energy: -500.057 where: short stacking energy: -196.061 Base-Backbone interact. energy: -1.189 local terms energy: -221.233313 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: -174.600 (S_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: 81 Temperature: 1.350000 Total energy: -748.342960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.342960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342960 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.571 local terms energy: -186.129633 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: -144.000 (S_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: 82 Temperature: 0.900000 Total energy: -1049.366798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.366798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.366798 (E_RNA) where: Base-Base interactions energy: -598.214 where: short stacking energy: -232.138 Base-Backbone interact. energy: 0.062 local terms energy: -271.214753 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: -180.000 (S_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: 82 Temperature: 0.950000 Total energy: -1063.898883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.898883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.898883 (E_RNA) where: Base-Base interactions energy: -613.911 where: short stacking energy: -248.896 Base-Backbone interact. energy: -3.261 local terms energy: -266.726812 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1015.625330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.625330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.025330 (E_RNA) where: Base-Base interactions energy: -580.513 where: short stacking energy: -250.628 Base-Backbone interact. energy: 2.543 local terms energy: -263.056073 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1006.069096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.069096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.069096 (E_RNA) where: Base-Base interactions energy: -583.248 where: short stacking energy: -243.194 Base-Backbone interact. energy: -1.270 local terms energy: -250.551801 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -985.216835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.216835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.816835 (E_RNA) where: Base-Base interactions energy: -570.054 where: short stacking energy: -223.889 Base-Backbone interact. energy: -1.401 local terms energy: -237.361593 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -965.173441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.173441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.973441 (E_RNA) where: Base-Base interactions energy: -556.459 where: short stacking energy: -239.368 Base-Backbone interact. energy: -1.268 local terms energy: -229.245865 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: -178.200 (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: 82 Temperature: 1.200000 Total energy: -931.745310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.745310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.745310 (E_RNA) where: Base-Base interactions energy: -525.734 where: short stacking energy: -214.863 Base-Backbone interact. energy: -2.549 local terms energy: -232.461842 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: -171.000 (S_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: 82 Temperature: 1.250000 Total energy: -935.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.681399 (E_RNA) where: Base-Base interactions energy: -532.453 where: short stacking energy: -217.491 Base-Backbone interact. energy: -0.784 local terms energy: -225.444640 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: -176.400 (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: 82 Temperature: 1.300000 Total energy: -888.483871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.483871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.283871 (E_RNA) where: Base-Base interactions energy: -494.642 where: short stacking energy: -195.109 Base-Backbone interact. energy: -1.700 local terms energy: -213.941213 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -178.200 (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: 82 Temperature: 1.350000 Total energy: -733.987577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.987577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587577 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -157.610 Base-Backbone interact. energy: -1.416 local terms energy: -199.084602 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: -140.400 (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: 83 Temperature: 0.900000 Total energy: -1042.916844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.916844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.516844 (E_RNA) where: Base-Base interactions energy: -594.706 where: short stacking energy: -250.028 Base-Backbone interact. energy: -2.544 local terms energy: -269.266116 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -66.647 Dist. restrs. and SS energy: -176.400 (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: 83 Temperature: 0.950000 Total energy: -1061.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.111786 (E_RNA) where: Base-Base interactions energy: -621.113 where: short stacking energy: -250.026 Base-Backbone interact. energy: -3.471 local terms energy: -258.528616 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: -178.200 (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: 83 Temperature: 1.000000 Total energy: -994.756794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.756794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.156794 (E_RNA) where: Base-Base interactions energy: -565.227 where: short stacking energy: -225.697 Base-Backbone interact. energy: 0.322 local terms energy: -255.251451 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -994.094624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.094624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.094624 (E_RNA) where: Base-Base interactions energy: -575.103 where: short stacking energy: -246.683 Base-Backbone interact. energy: -0.063 local terms energy: -238.928871 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -977.232139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.232139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.632139 (E_RNA) where: Base-Base interactions energy: -568.270 where: short stacking energy: -235.155 Base-Backbone interact. energy: -0.221 local terms energy: -234.140749 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -979.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.831510 (E_RNA) where: Base-Base interactions energy: -552.509 where: short stacking energy: -232.260 Base-Backbone interact. energy: -0.223 local terms energy: -248.099204 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: -178.200 (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: 83 Temperature: 1.200000 Total energy: -941.858823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.858823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.458823 (E_RNA) where: Base-Base interactions energy: -526.642 where: short stacking energy: -207.091 Base-Backbone interact. energy: 0.158 local terms energy: -238.975684 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: -176.400 (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: 83 Temperature: 1.250000 Total energy: -920.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.780654 (E_RNA) where: Base-Base interactions energy: -524.401 where: short stacking energy: -220.761 Base-Backbone interact. energy: 1.577 local terms energy: -220.956308 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: -176.400 (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: 83 Temperature: 1.300000 Total energy: -894.023685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.023685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.623685 (E_RNA) where: Base-Base interactions energy: -522.641 where: short stacking energy: -218.375 Base-Backbone interact. energy: 1.339 local terms energy: -196.321909 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: -176.400 (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: 83 Temperature: 1.350000 Total energy: -758.169725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.169725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969725 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -165.542 Base-Backbone interact. energy: 0.617 local terms energy: -197.524191 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -142.200 (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: 84 Temperature: 0.900000 Total energy: -1077.444351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.444351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.444351 (E_RNA) where: Base-Base interactions energy: -626.573 where: short stacking energy: -260.014 Base-Backbone interact. energy: -1.760 local terms energy: -269.111798 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: -180.000 (S_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: 84 Temperature: 0.950000 Total energy: -1042.963507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.963507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.763507 (E_RNA) where: Base-Base interactions energy: -599.554 where: short stacking energy: -252.599 Base-Backbone interact. energy: -0.768 local terms energy: -264.441442 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -178.200 (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: 84 Temperature: 1.000000 Total energy: -993.055522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.055522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.655522 (E_RNA) where: Base-Base interactions energy: -580.961 where: short stacking energy: -236.623 Base-Backbone interact. energy: -0.612 local terms energy: -244.082756 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -167.400 (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: 84 Temperature: 1.050000 Total energy: -1000.096211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.096211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.096211 (E_RNA) where: Base-Base interactions energy: -562.520 where: short stacking energy: -236.944 Base-Backbone interact. energy: -2.113 local terms energy: -255.463102 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: -180.000 (S_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: 84 Temperature: 1.100000 Total energy: -980.263988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.263988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.863988 (E_RNA) where: Base-Base interactions energy: -546.865 where: short stacking energy: -239.961 Base-Backbone interact. energy: -0.536 local terms energy: -256.463638 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: -176.400 (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: 84 Temperature: 1.150000 Total energy: -953.481258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.481258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.081258 (E_RNA) where: Base-Base interactions energy: -542.511 where: short stacking energy: -220.126 Base-Backbone interact. energy: -1.967 local terms energy: -232.603867 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: -176.400 (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: 84 Temperature: 1.200000 Total energy: -943.502981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.502981 (E_RNA) where: Base-Base interactions energy: -536.815 where: short stacking energy: -205.760 Base-Backbone interact. energy: 1.725 local terms energy: -228.413428 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: -180.000 (S_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: 84 Temperature: 1.250000 Total energy: -899.746596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.746596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.146596 (E_RNA) where: Base-Base interactions energy: -509.603 where: short stacking energy: -214.857 Base-Backbone interact. energy: 0.412 local terms energy: -215.955842 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -901.828496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.828496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.828496 (E_RNA) where: Base-Base interactions energy: -504.560 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.510 local terms energy: -216.758649 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: -180.000 (S_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: 84 Temperature: 1.350000 Total energy: -772.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.093684 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -178.124 Base-Backbone interact. energy: 1.504 local terms energy: -212.558760 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: -140.400 (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: 85 Temperature: 0.900000 Total energy: -1072.665608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.665608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.065608 (E_RNA) where: Base-Base interactions energy: -616.633 where: short stacking energy: -256.125 Base-Backbone interact. energy: -0.151 local terms energy: -281.281611 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: -174.600 (S_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: 85 Temperature: 0.950000 Total energy: -1035.143229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.143229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.143229 (E_RNA) where: Base-Base interactions energy: -592.060 where: short stacking energy: -243.668 Base-Backbone interact. energy: 0.798 local terms energy: -263.880874 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: -180.000 (S_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: 85 Temperature: 1.000000 Total energy: -1006.958598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.958598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.558598 (E_RNA) where: Base-Base interactions energy: -579.136 where: short stacking energy: -251.434 Base-Backbone interact. energy: -0.137 local terms energy: -251.285571 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: -176.400 (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: 85 Temperature: 1.050000 Total energy: -998.499126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.499126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.499126 (E_RNA) where: Base-Base interactions energy: -566.147 where: short stacking energy: -249.323 Base-Backbone interact. energy: -0.977 local terms energy: -251.374620 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: -180.000 (S_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: 85 Temperature: 1.100000 Total energy: -973.719792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.719792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.519792 (E_RNA) where: Base-Base interactions energy: -552.564 where: short stacking energy: -231.203 Base-Backbone interact. energy: -1.230 local terms energy: -241.725322 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: -178.200 (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: 85 Temperature: 1.150000 Total energy: -952.417219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.417219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.417219 (E_RNA) where: Base-Base interactions energy: -556.993 where: short stacking energy: -218.714 Base-Backbone interact. energy: -0.410 local terms energy: -224.014242 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: -171.000 (S_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: 85 Temperature: 1.200000 Total energy: -938.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.542362 (E_RNA) where: Base-Base interactions energy: -526.533 where: short stacking energy: -213.887 Base-Backbone interact. energy: -1.682 local terms energy: -230.327135 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: -180.000 (S_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: 85 Temperature: 1.250000 Total energy: -931.436806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.436806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.636806 (E_RNA) where: Base-Base interactions energy: -526.336 where: short stacking energy: -211.057 Base-Backbone interact. energy: -1.193 local terms energy: -231.107955 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: -172.800 (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: 85 Temperature: 1.300000 Total energy: -906.575232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.575232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.175232 (E_RNA) where: Base-Base interactions energy: -521.102 where: short stacking energy: -211.901 Base-Backbone interact. energy: -1.173 local terms energy: -207.900665 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: -176.400 (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: 85 Temperature: 1.350000 Total energy: -761.677786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.677786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.677786 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -175.798 Base-Backbone interact. energy: 1.375 local terms energy: -191.247427 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: -144.000 (S_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: 86 Temperature: 0.900000 Total energy: -1074.021837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.021837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.821837 (E_RNA) where: Base-Base interactions energy: -617.716 where: short stacking energy: -252.408 Base-Backbone interact. energy: 0.257 local terms energy: -278.362167 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -72.934 Dist. restrs. and SS energy: -178.200 (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: 86 Temperature: 0.950000 Total energy: -1026.971214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.971214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.971214 (E_RNA) where: Base-Base interactions energy: -584.460 where: short stacking energy: -246.504 Base-Backbone interact. energy: -0.957 local terms energy: -261.554435 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: -180.000 (S_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: 86 Temperature: 1.000000 Total energy: -1005.443488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.443488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.243488 (E_RNA) where: Base-Base interactions energy: -570.102 where: short stacking energy: -224.790 Base-Backbone interact. energy: -1.069 local terms energy: -256.072196 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: -178.200 (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: 86 Temperature: 1.050000 Total energy: -987.043241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.043241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.843241 (E_RNA) where: Base-Base interactions energy: -567.023 where: short stacking energy: -230.533 Base-Backbone interact. energy: 0.357 local terms energy: -242.177475 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: -178.200 (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: 86 Temperature: 1.100000 Total energy: -982.645954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.645954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.445954 (E_RNA) where: Base-Base interactions energy: -582.932 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.183 local terms energy: -230.330906 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: -169.200 (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: 86 Temperature: 1.150000 Total energy: -961.618945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.418945 (E_RNA) where: Base-Base interactions energy: -550.578 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.669 local terms energy: -232.171439 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: -178.200 (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: -923.293569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.293569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.093569 (E_RNA) where: Base-Base interactions energy: -520.205 where: short stacking energy: -226.915 Base-Backbone interact. energy: 3.109 local terms energy: -227.997419 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: -178.200 (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: 86 Temperature: 1.250000 Total energy: -911.856327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.856327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.456327 (E_RNA) where: Base-Base interactions energy: -533.189 where: short stacking energy: -214.771 Base-Backbone interact. energy: -0.032 local terms energy: -202.235103 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: -176.400 (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: 86 Temperature: 1.300000 Total energy: -896.281660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.281660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.881660 (E_RNA) where: Base-Base interactions energy: -507.645 where: short stacking energy: -202.214 Base-Backbone interact. energy: -1.410 local terms energy: -210.827061 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: -176.400 (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: 86 Temperature: 1.350000 Total energy: -755.748350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.748350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.748350 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -170.881 Base-Backbone interact. energy: 0.619 local terms energy: -177.754880 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: -144.000 (S_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: 87 Temperature: 0.900000 Total energy: -1080.763816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.763816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.763816 (E_RNA) where: Base-Base interactions energy: -625.532 where: short stacking energy: -259.995 Base-Backbone interact. energy: 1.318 local terms energy: -276.549726 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: -180.000 (S_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: 87 Temperature: 0.950000 Total energy: -1039.146949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.146949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.946949 (E_RNA) where: Base-Base interactions energy: -603.187 where: short stacking energy: -251.388 Base-Backbone interact. energy: -2.557 local terms energy: -255.202989 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: -178.200 (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: 87 Temperature: 1.000000 Total energy: -1014.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.967304 (E_RNA) where: Base-Base interactions energy: -576.438 where: short stacking energy: -246.093 Base-Backbone interact. energy: -1.357 local terms energy: -258.171669 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: -178.200 (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: 87 Temperature: 1.050000 Total energy: -995.188862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.188862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.988862 (E_RNA) where: Base-Base interactions energy: -572.494 where: short stacking energy: -239.434 Base-Backbone interact. energy: 0.530 local terms energy: -245.024770 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: -178.200 (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: 87 Temperature: 1.100000 Total energy: -989.874434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.874434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.674434 (E_RNA) where: Base-Base interactions energy: -547.455 where: short stacking energy: -233.566 Base-Backbone interact. energy: -2.902 local terms energy: -261.317151 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: -178.200 (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: 87 Temperature: 1.150000 Total energy: -938.595101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.595101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.595101 (E_RNA) where: Base-Base interactions energy: -524.179 where: short stacking energy: -206.121 Base-Backbone interact. energy: -1.854 local terms energy: -232.562081 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: -180.000 (S_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: 87 Temperature: 1.200000 Total energy: -931.546722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.546722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.546722 (E_RNA) where: Base-Base interactions energy: -523.520 where: short stacking energy: -210.232 Base-Backbone interact. energy: 0.053 local terms energy: -228.079476 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: -180.000 (S_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: 87 Temperature: 1.250000 Total energy: -927.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.840594 (E_RNA) where: Base-Base interactions energy: -522.371 where: short stacking energy: -215.861 Base-Backbone interact. energy: -0.761 local terms energy: -229.708354 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -907.665180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.665180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.065180 (E_RNA) where: Base-Base interactions energy: -505.472 where: short stacking energy: -193.884 Base-Backbone interact. energy: -0.757 local terms energy: -226.835790 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: -174.600 (S_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: 87 Temperature: 1.350000 Total energy: -758.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.825049 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.895 local terms energy: -187.907029 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: -142.200 (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: 88 Temperature: 0.900000 Total energy: -1068.897342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.897342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.897342 (E_RNA) where: Base-Base interactions energy: -619.526 where: short stacking energy: -260.172 Base-Backbone interact. energy: -0.790 local terms energy: -268.581103 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: -180.000 (S_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: 88 Temperature: 0.950000 Total energy: -1045.503909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.503909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.303909 (E_RNA) where: Base-Base interactions energy: -604.156 where: short stacking energy: -263.252 Base-Backbone interact. energy: -0.905 local terms energy: -262.242774 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -178.200 (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: 88 Temperature: 1.000000 Total energy: -996.653746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.653746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.653746 (E_RNA) where: Base-Base interactions energy: -576.836 where: short stacking energy: -245.469 Base-Backbone interact. energy: -1.381 local terms energy: -238.437493 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -991.197104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.197104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.797104 (E_RNA) where: Base-Base interactions energy: -560.012 where: short stacking energy: -222.016 Base-Backbone interact. energy: -1.576 local terms energy: -253.208633 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -969.289878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.289878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.689878 (E_RNA) where: Base-Base interactions energy: -570.632 where: short stacking energy: -239.968 Base-Backbone interact. energy: -1.832 local terms energy: -222.226549 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: -174.600 (S_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: 88 Temperature: 1.150000 Total energy: -958.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.304727 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -223.361 Base-Backbone interact. energy: -0.713 local terms energy: -234.426264 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: -174.600 (S_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: 88 Temperature: 1.200000 Total energy: -939.623035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.623035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023035 (E_RNA) where: Base-Base interactions energy: -535.682 where: short stacking energy: -217.723 Base-Backbone interact. energy: -0.647 local terms energy: -228.693714 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: -174.600 (S_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: 88 Temperature: 1.250000 Total energy: -920.410513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.410513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.210513 (E_RNA) where: Base-Base interactions energy: -531.965 where: short stacking energy: -212.161 Base-Backbone interact. energy: 0.698 local terms energy: -210.944051 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: -178.200 (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: 88 Temperature: 1.300000 Total energy: -907.855148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.855148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.455148 (E_RNA) where: Base-Base interactions energy: -505.011 where: short stacking energy: -198.886 Base-Backbone interact. energy: 1.130 local terms energy: -227.574241 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: -176.400 (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: -769.319313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.319313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.119313 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.897 local terms energy: -192.177368 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -151.200 (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: 89 Temperature: 0.900000 Total energy: -1052.030245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.030245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.030245 (E_RNA) where: Base-Base interactions energy: -605.908 where: short stacking energy: -241.882 Base-Backbone interact. energy: -0.278 local terms energy: -265.844907 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: -180.000 (S_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: 89 Temperature: 0.950000 Total energy: -1017.789209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.789209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.389209 (E_RNA) where: Base-Base interactions energy: -574.714 where: short stacking energy: -249.713 Base-Backbone interact. energy: -1.499 local terms energy: -265.175864 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: -176.400 (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: 89 Temperature: 1.000000 Total energy: -1002.952246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.952246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.752246 (E_RNA) where: Base-Base interactions energy: -569.697 where: short stacking energy: -229.490 Base-Backbone interact. energy: -1.579 local terms energy: -253.475840 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -178.200 (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: 89 Temperature: 1.050000 Total energy: -994.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.748885 (E_RNA) where: Base-Base interactions energy: -566.159 where: short stacking energy: -240.821 Base-Backbone interact. energy: -2.103 local terms energy: -249.487550 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: -176.400 (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: 89 Temperature: 1.100000 Total energy: -977.762473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.762473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.362473 (E_RNA) where: Base-Base interactions energy: -566.203 where: short stacking energy: -243.043 Base-Backbone interact. energy: -0.751 local terms energy: -234.408024 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: -176.400 (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: 89 Temperature: 1.150000 Total energy: -956.266305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.266305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.066305 (E_RNA) where: Base-Base interactions energy: -535.166 where: short stacking energy: -225.721 Base-Backbone interact. energy: -1.255 local terms energy: -241.645105 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: -178.200 (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: 89 Temperature: 1.200000 Total energy: -962.391998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.391998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.791998 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -205.489 Base-Backbone interact. energy: -1.045 local terms energy: -248.254615 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -917.287029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.287029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.287029 (E_RNA) where: Base-Base interactions energy: -517.967 where: short stacking energy: -215.650 Base-Backbone interact. energy: -0.421 local terms energy: -218.899430 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: -180.000 (S_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: 89 Temperature: 1.300000 Total energy: -897.063129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.063129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.663129 (E_RNA) where: Base-Base interactions energy: -518.283 where: short stacking energy: -200.622 Base-Backbone interact. energy: -2.692 local terms energy: -199.688119 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: -176.400 (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: 89 Temperature: 1.350000 Total energy: -765.744190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.544190 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -157.980 Base-Backbone interact. energy: -2.617 local terms energy: -184.026982 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: -151.200 (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: 90 Temperature: 0.900000 Total energy: -1060.847125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.847125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.647125 (E_RNA) where: Base-Base interactions energy: -608.516 where: short stacking energy: -262.245 Base-Backbone interact. energy: -1.397 local terms energy: -272.733802 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: -178.200 (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: 90 Temperature: 0.950000 Total energy: -1026.490612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.490612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.090612 (E_RNA) where: Base-Base interactions energy: -566.535 where: short stacking energy: -243.743 Base-Backbone interact. energy: -1.294 local terms energy: -282.262099 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -176.400 (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: 90 Temperature: 1.000000 Total energy: -1012.399228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.799228 (E_RNA) where: Base-Base interactions energy: -585.773 where: short stacking energy: -237.033 Base-Backbone interact. energy: -2.219 local terms energy: -249.807392 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -977.038731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.038731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.638731 (E_RNA) where: Base-Base interactions energy: -565.296 where: short stacking energy: -230.154 Base-Backbone interact. energy: -2.162 local terms energy: -233.180611 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: -176.400 (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: 90 Temperature: 1.100000 Total energy: -965.188513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.188513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.788513 (E_RNA) where: Base-Base interactions energy: -541.487 where: short stacking energy: -224.555 Base-Backbone interact. energy: -2.405 local terms energy: -244.896525 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: -176.400 (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: 90 Temperature: 1.150000 Total energy: -970.500569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.500569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.700569 (E_RNA) where: Base-Base interactions energy: -537.187 where: short stacking energy: -220.866 Base-Backbone interact. energy: 0.271 local terms energy: -260.785242 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -936.128489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.128489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.928489 (E_RNA) where: Base-Base interactions energy: -529.138 where: short stacking energy: -217.143 Base-Backbone interact. energy: -0.594 local terms energy: -228.196778 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: -178.200 (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: 90 Temperature: 1.250000 Total energy: -915.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.158789 (E_RNA) where: Base-Base interactions energy: -519.056 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.641 local terms energy: -217.462550 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: -178.200 (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: 90 Temperature: 1.300000 Total energy: -896.440754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.440754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.840754 (E_RNA) where: Base-Base interactions energy: -519.791 where: short stacking energy: -206.472 Base-Backbone interact. energy: 3.590 local terms energy: -205.640303 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: -174.600 (S_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: 90 Temperature: 1.350000 Total energy: -779.038325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.038325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.238325 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -182.857 Base-Backbone interact. energy: 0.400 local terms energy: -184.892160 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: -145.800 (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: 91 Temperature: 0.900000 Total energy: -1059.089482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.089482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.089482 (E_RNA) where: Base-Base interactions energy: -607.727 where: short stacking energy: -253.475 Base-Backbone interact. energy: -0.926 local terms energy: -270.436117 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: -180.000 (S_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: 91 Temperature: 0.950000 Total energy: -1015.948289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.948289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.748289 (E_RNA) where: Base-Base interactions energy: -581.142 where: short stacking energy: -244.665 Base-Backbone interact. energy: -1.426 local terms energy: -255.180597 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: -178.200 (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: 91 Temperature: 1.000000 Total energy: -1014.752630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.752630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.152630 (E_RNA) where: Base-Base interactions energy: -580.178 where: short stacking energy: -242.229 Base-Backbone interact. energy: -1.126 local terms energy: -258.848693 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -955.097064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.097064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.097064 (E_RNA) where: Base-Base interactions energy: -542.410 where: short stacking energy: -227.227 Base-Backbone interact. energy: -0.702 local terms energy: -231.985770 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -992.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.354999 (E_RNA) where: Base-Base interactions energy: -574.103 where: short stacking energy: -214.689 Base-Backbone interact. energy: -4.688 local terms energy: -237.563079 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: -176.400 (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: 91 Temperature: 1.150000 Total energy: -952.296933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.296933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.096933 (E_RNA) where: Base-Base interactions energy: -542.953 where: short stacking energy: -219.424 Base-Backbone interact. energy: -1.034 local terms energy: -230.109935 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: -178.200 (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: 91 Temperature: 1.200000 Total energy: -952.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.666077 (E_RNA) where: Base-Base interactions energy: -537.477 where: short stacking energy: -219.219 Base-Backbone interact. energy: -0.422 local terms energy: -237.766411 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -176.400 (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: 91 Temperature: 1.250000 Total energy: -922.629511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.629511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.229511 (E_RNA) where: Base-Base interactions energy: -506.861 where: short stacking energy: -200.384 Base-Backbone interact. energy: -0.180 local terms energy: -239.189205 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: -176.400 (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: 91 Temperature: 1.300000 Total energy: -895.649469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.649469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.849469 (E_RNA) where: Base-Base interactions energy: -499.865 where: short stacking energy: -204.450 Base-Backbone interact. energy: 0.729 local terms energy: -223.713143 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -172.800 (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: 91 Temperature: 1.350000 Total energy: -773.657032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.657032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.457032 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.624 local terms energy: -198.910246 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: -151.200 (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: 92 Temperature: 0.900000 Total energy: -1040.977515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.977515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.777515 (E_RNA) where: Base-Base interactions energy: -590.881 where: short stacking energy: -247.838 Base-Backbone interact. energy: -1.682 local terms energy: -270.214950 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: -178.200 (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: 92 Temperature: 0.950000 Total energy: -1023.522239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.522239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.522239 (E_RNA) where: Base-Base interactions energy: -577.691 where: short stacking energy: -240.915 Base-Backbone interact. energy: -0.346 local terms energy: -265.485630 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1005.579895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.579895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.779895 (E_RNA) where: Base-Base interactions energy: -582.117 where: short stacking energy: -240.843 Base-Backbone interact. energy: -1.350 local terms energy: -249.312661 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: -172.800 (S_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: 92 Temperature: 1.050000 Total energy: -1003.355898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.355898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.355898 (E_RNA) where: Base-Base interactions energy: -577.172 where: short stacking energy: -249.312 Base-Backbone interact. energy: -0.826 local terms energy: -245.357717 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -991.088937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.088937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.888937 (E_RNA) where: Base-Base interactions energy: -576.843 where: short stacking energy: -241.408 Base-Backbone interact. energy: -0.976 local terms energy: -235.069137 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: -178.200 (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: 92 Temperature: 1.150000 Total energy: -945.789595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.789595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.389595 (E_RNA) where: Base-Base interactions energy: -529.833 where: short stacking energy: -226.073 Base-Backbone interact. energy: -1.199 local terms energy: -238.357050 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: -176.400 (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: 92 Temperature: 1.200000 Total energy: -939.943656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.943656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.943656 (E_RNA) where: Base-Base interactions energy: -543.690 where: short stacking energy: -223.427 Base-Backbone interact. energy: -0.269 local terms energy: -224.984050 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: -171.000 (S_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: 92 Temperature: 1.250000 Total energy: -914.402756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.402756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.402756 (E_RNA) where: Base-Base interactions energy: -526.103 where: short stacking energy: -214.307 Base-Backbone interact. energy: -0.966 local terms energy: -207.333002 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: -180.000 (S_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: 92 Temperature: 1.300000 Total energy: -904.173666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.173666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.773666 (E_RNA) where: Base-Base interactions energy: -513.687 where: short stacking energy: -201.986 Base-Backbone interact. energy: 0.492 local terms energy: -214.578540 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -176.400 (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: 92 Temperature: 1.350000 Total energy: -769.466109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.466109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266109 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -169.933 Base-Backbone interact. energy: -1.789 local terms energy: -186.911202 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: -151.200 (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: 93 Temperature: 0.900000 Total energy: -1041.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.302184 (E_RNA) where: Base-Base interactions energy: -589.934 where: short stacking energy: -257.121 Base-Backbone interact. energy: -0.863 local terms energy: -276.505461 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: -174.600 (S_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: 93 Temperature: 0.950000 Total energy: -1021.570782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.570782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.370782 (E_RNA) where: Base-Base interactions energy: -584.594 where: short stacking energy: -242.281 Base-Backbone interact. energy: -1.055 local terms energy: -257.721381 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: -178.200 (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: 93 Temperature: 1.000000 Total energy: -1009.856025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.856025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.656025 (E_RNA) where: Base-Base interactions energy: -587.358 where: short stacking energy: -250.754 Base-Backbone interact. energy: -0.412 local terms energy: -252.886526 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: -169.200 (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: 93 Temperature: 1.050000 Total energy: -996.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.150359 (E_RNA) where: Base-Base interactions energy: -572.344 where: short stacking energy: -251.504 Base-Backbone interact. energy: -0.907 local terms energy: -242.899570 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: -180.000 (S_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: 93 Temperature: 1.100000 Total energy: -984.454796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.454796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.854796 (E_RNA) where: Base-Base interactions energy: -577.648 where: short stacking energy: -236.907 Base-Backbone interact. energy: -1.643 local terms energy: -230.563626 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -964.034690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.034690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.434690 (E_RNA) where: Base-Base interactions energy: -543.033 where: short stacking energy: -223.804 Base-Backbone interact. energy: -1.189 local terms energy: -245.212483 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -947.562723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.562723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.762723 (E_RNA) where: Base-Base interactions energy: -537.195 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.783 local terms energy: -236.784193 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: -172.800 (S_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: 93 Temperature: 1.250000 Total energy: -923.281896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.281896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.081896 (E_RNA) where: Base-Base interactions energy: -537.552 where: short stacking energy: -226.737 Base-Backbone interact. energy: -0.451 local terms energy: -216.078698 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: -169.200 (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: 93 Temperature: 1.300000 Total energy: -908.428765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.428765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.028765 (E_RNA) where: Base-Base interactions energy: -514.073 where: short stacking energy: -200.628 Base-Backbone interact. energy: 2.534 local terms energy: -220.490201 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: -176.400 (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: 93 Temperature: 1.350000 Total energy: -773.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.044677 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -165.556 Base-Backbone interact. energy: 0.139 local terms energy: -205.897654 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -140.400 (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: 94 Temperature: 0.900000 Total energy: -1057.528250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.528250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.328250 (E_RNA) where: Base-Base interactions energy: -606.225 where: short stacking energy: -250.154 Base-Backbone interact. energy: -0.229 local terms energy: -272.873880 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: -178.200 (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: 94 Temperature: 0.950000 Total energy: -1031.661846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.661846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.661846 (E_RNA) where: Base-Base interactions energy: -596.378 where: short stacking energy: -248.603 Base-Backbone interact. energy: -2.794 local terms energy: -252.489978 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -71.061 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1014.754277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.754277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.954277 (E_RNA) where: Base-Base interactions energy: -578.733 where: short stacking energy: -229.110 Base-Backbone interact. energy: 0.446 local terms energy: -263.667050 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1000.742212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.742212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.742212 (E_RNA) where: Base-Base interactions energy: -566.735 where: short stacking energy: -241.698 Base-Backbone interact. energy: -0.629 local terms energy: -253.378471 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -68.842 Dist. restrs. and SS energy: -180.000 (S_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: 94 Temperature: 1.100000 Total energy: -975.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.399123 (E_RNA) where: Base-Base interactions energy: -572.115 where: short stacking energy: -244.370 Base-Backbone interact. energy: -2.151 local terms energy: -223.133014 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: -178.200 (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: 94 Temperature: 1.150000 Total energy: -964.775951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.775951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.975951 (E_RNA) where: Base-Base interactions energy: -546.490 where: short stacking energy: -230.735 Base-Backbone interact. energy: -1.160 local terms energy: -244.325696 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: -172.800 (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: 94 Temperature: 1.200000 Total energy: -943.667174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.667174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.267174 (E_RNA) where: Base-Base interactions energy: -534.904 where: short stacking energy: -216.221 Base-Backbone interact. energy: -0.392 local terms energy: -231.970639 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: -176.400 (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: 94 Temperature: 1.250000 Total energy: -909.823179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.823179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.623179 (E_RNA) where: Base-Base interactions energy: -530.923 where: short stacking energy: -214.463 Base-Backbone interact. energy: 3.671 local terms energy: -204.371190 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: -178.200 (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: 94 Temperature: 1.300000 Total energy: -911.095948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.095948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.895948 (E_RNA) where: Base-Base interactions energy: -511.708 where: short stacking energy: -207.132 Base-Backbone interact. energy: 4.707 local terms energy: -225.895258 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -178.200 (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: 94 Temperature: 1.350000 Total energy: -770.205167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.205167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.605167 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -162.110 Base-Backbone interact. energy: -1.179 local terms energy: -190.562276 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -156.600 (S_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: 95 Temperature: 0.900000 Total energy: -1053.746606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.746606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.746606 (E_RNA) where: Base-Base interactions energy: -604.544 where: short stacking energy: -258.662 Base-Backbone interact. energy: 1.063 local terms energy: -270.264863 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -77.476 Dist. restrs. and SS energy: -180.000 (S_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: -1025.823360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.823360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.623360 (E_RNA) where: Base-Base interactions energy: -581.936 where: short stacking energy: -238.229 Base-Backbone interact. energy: -2.109 local terms energy: -263.579281 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: -178.200 (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: 95 Temperature: 1.000000 Total energy: -1011.942517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.942517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.342517 (E_RNA) where: Base-Base interactions energy: -583.186 where: short stacking energy: -250.508 Base-Backbone interact. energy: -1.692 local terms energy: -252.464480 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1019.541830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541830 (E_RNA) where: Base-Base interactions energy: -583.727 where: short stacking energy: -246.531 Base-Backbone interact. energy: -1.890 local terms energy: -253.925272 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: -180.000 (S_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: 95 Temperature: 1.100000 Total energy: -976.479675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.479675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.079675 (E_RNA) where: Base-Base interactions energy: -557.627 where: short stacking energy: -216.640 Base-Backbone interact. energy: -1.014 local terms energy: -241.438321 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: -176.400 (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: 95 Temperature: 1.150000 Total energy: -968.095013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.095013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.095013 (E_RNA) where: Base-Base interactions energy: -557.793 where: short stacking energy: -233.940 Base-Backbone interact. energy: -0.480 local terms energy: -229.821730 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -941.052789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.052789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.852789 (E_RNA) where: Base-Base interactions energy: -548.468 where: short stacking energy: -227.539 Base-Backbone interact. energy: 1.302 local terms energy: -215.686141 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: -178.200 (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: 95 Temperature: 1.250000 Total energy: -915.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.103435 (E_RNA) where: Base-Base interactions energy: -530.498 where: short stacking energy: -218.495 Base-Backbone interact. energy: -1.231 local terms energy: -211.374340 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: -172.800 (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: 95 Temperature: 1.300000 Total energy: -904.618114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.618114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.218114 (E_RNA) where: Base-Base interactions energy: -522.932 where: short stacking energy: -206.365 Base-Backbone interact. energy: -0.717 local terms energy: -204.569268 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -176.400 (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: 95 Temperature: 1.350000 Total energy: -783.516067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.516067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.116067 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -180.651 Base-Backbone interact. energy: 2.962 local terms energy: -188.026075 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -149.400 (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: 96 Temperature: 0.900000 Total energy: -1052.778788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.778788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.778788 (E_RNA) where: Base-Base interactions energy: -597.150 where: short stacking energy: -240.270 Base-Backbone interact. energy: -1.107 local terms energy: -274.521580 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1032.724526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.724526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.724526 (E_RNA) where: Base-Base interactions energy: -585.045 where: short stacking energy: -245.755 Base-Backbone interact. energy: -2.189 local terms energy: -265.490217 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1002.177527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.177527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.177527 (E_RNA) where: Base-Base interactions energy: -567.991 where: short stacking energy: -255.466 Base-Backbone interact. energy: -0.940 local terms energy: -253.246687 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1002.496184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.496184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.496184 (E_RNA) where: Base-Base interactions energy: -561.909 where: short stacking energy: -245.113 Base-Backbone interact. energy: -0.976 local terms energy: -259.611018 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: -180.000 (S_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: 96 Temperature: 1.100000 Total energy: -997.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.248396 (E_RNA) where: Base-Base interactions energy: -554.547 where: short stacking energy: -242.573 Base-Backbone interact. energy: -0.764 local terms energy: -268.936888 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -959.898438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.898438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.698438 (E_RNA) where: Base-Base interactions energy: -546.045 where: short stacking energy: -215.936 Base-Backbone interact. energy: -0.543 local terms energy: -235.110566 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: -178.200 (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: 96 Temperature: 1.200000 Total energy: -943.981626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.981626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.581626 (E_RNA) where: Base-Base interactions energy: -520.680 where: short stacking energy: -202.368 Base-Backbone interact. energy: -1.848 local terms energy: -245.053265 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: -176.400 (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: 96 Temperature: 1.250000 Total energy: -907.435753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.435753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.635753 (E_RNA) where: Base-Base interactions energy: -524.054 where: short stacking energy: -199.033 Base-Backbone interact. energy: 1.589 local terms energy: -212.170641 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: -172.800 (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: 96 Temperature: 1.300000 Total energy: -913.839375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.839375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.439375 (E_RNA) where: Base-Base interactions energy: -519.199 where: short stacking energy: -205.050 Base-Backbone interact. energy: -0.049 local terms energy: -218.191665 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: -176.400 (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: 96 Temperature: 1.350000 Total energy: -782.482448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.482448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.482448 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.962 local terms energy: -203.521274 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: -153.000 (S_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: 97 Temperature: 0.900000 Total energy: -1063.328062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.328062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.328062 (E_RNA) where: Base-Base interactions energy: -614.303 where: short stacking energy: -256.749 Base-Backbone interact. energy: -3.040 local terms energy: -265.985534 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: -180.000 (S_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: -1034.516001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.516001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.316001 (E_RNA) where: Base-Base interactions energy: -567.788 where: short stacking energy: -246.271 Base-Backbone interact. energy: -0.319 local terms energy: -288.209364 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -78.546 Dist. restrs. and SS energy: -178.200 (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: 97 Temperature: 1.000000 Total energy: -1012.393948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.393948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.393948 (E_RNA) where: Base-Base interactions energy: -569.942 where: short stacking energy: -242.178 Base-Backbone interact. energy: -1.768 local terms energy: -260.683610 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -994.035137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.035137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.035137 (E_RNA) where: Base-Base interactions energy: -575.704 where: short stacking energy: -232.546 Base-Backbone interact. energy: -0.911 local terms energy: -237.419882 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -969.138944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.538944 (E_RNA) where: Base-Base interactions energy: -554.611 where: short stacking energy: -211.281 Base-Backbone interact. energy: -2.435 local terms energy: -237.493218 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: -174.600 (S_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: 97 Temperature: 1.150000 Total energy: -959.080431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.080431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.680431 (E_RNA) where: Base-Base interactions energy: -548.565 where: short stacking energy: -232.569 Base-Backbone interact. energy: -1.001 local terms energy: -233.113563 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: -176.400 (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: 97 Temperature: 1.200000 Total energy: -934.721578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.721578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.121578 (E_RNA) where: Base-Base interactions energy: -532.901 where: short stacking energy: -220.963 Base-Backbone interact. energy: -0.383 local terms energy: -226.838486 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -893.996572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.996572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.796572 (E_RNA) where: Base-Base interactions energy: -501.767 where: short stacking energy: -201.896 Base-Backbone interact. energy: -1.273 local terms energy: -212.756697 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -914.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.750543 (E_RNA) where: Base-Base interactions energy: -513.498 where: short stacking energy: -202.675 Base-Backbone interact. energy: -0.669 local terms energy: -223.583584 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: -176.400 (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: 97 Temperature: 1.350000 Total energy: -774.075278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.075278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.875278 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -166.939 Base-Backbone interact. energy: -1.108 local terms energy: -173.380323 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: -160.200 (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: 98 Temperature: 0.900000 Total energy: -1052.520896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.520896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.320896 (E_RNA) where: Base-Base interactions energy: -612.511 where: short stacking energy: -258.146 Base-Backbone interact. energy: -1.242 local terms energy: -260.568151 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: -178.200 (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: 98 Temperature: 0.950000 Total energy: -1008.827535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.827535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.827535 (E_RNA) where: Base-Base interactions energy: -554.541 where: short stacking energy: -229.502 Base-Backbone interact. energy: -0.427 local terms energy: -273.860001 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: -180.000 (S_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: 98 Temperature: 1.000000 Total energy: -1008.567207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.567207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.167207 (E_RNA) where: Base-Base interactions energy: -572.498 where: short stacking energy: -240.405 Base-Backbone interact. energy: -1.878 local terms energy: -257.790923 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: -176.400 (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: 98 Temperature: 1.050000 Total energy: -1009.489234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.489234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.489234 (E_RNA) where: Base-Base interactions energy: -564.873 where: short stacking energy: -242.775 Base-Backbone interact. energy: -0.284 local terms energy: -264.331758 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -71.403 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -964.599315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.599315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.999315 (E_RNA) where: Base-Base interactions energy: -563.614 where: short stacking energy: -239.363 Base-Backbone interact. energy: 0.990 local terms energy: -227.374850 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: -174.600 (S_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: 98 Temperature: 1.150000 Total energy: -949.531376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.531376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.131376 (E_RNA) where: Base-Base interactions energy: -542.658 where: short stacking energy: -228.084 Base-Backbone interact. energy: -0.472 local terms energy: -230.001304 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -176.400 (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: 98 Temperature: 1.200000 Total energy: -920.547574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.547574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.347574 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -212.186 Base-Backbone interact. energy: -1.374 local terms energy: -216.139650 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: -178.200 (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: 98 Temperature: 1.250000 Total energy: -930.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.737989 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -216.446 Base-Backbone interact. energy: -0.435 local terms energy: -216.283551 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: -178.200 (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: 98 Temperature: 1.300000 Total energy: -924.075717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.075717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.675717 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -215.213 Base-Backbone interact. energy: -0.606 local terms energy: -225.373376 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: -176.400 (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: 98 Temperature: 1.350000 Total energy: -843.844817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.844817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.244817 (E_RNA) where: Base-Base interactions energy: -489.980 where: short stacking energy: -200.498 Base-Backbone interact. energy: 3.536 local terms energy: -191.801180 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: -165.600 (S_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: 99 Temperature: 0.900000 Total energy: -1050.259158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.259158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.459158 (E_RNA) where: Base-Base interactions energy: -607.451 where: short stacking energy: -248.483 Base-Backbone interact. energy: -0.887 local terms energy: -269.121525 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: -172.800 (S_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: 99 Temperature: 0.950000 Total energy: -1038.495269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.495269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.295269 (E_RNA) where: Base-Base interactions energy: -601.310 where: short stacking energy: -246.689 Base-Backbone interact. energy: -0.937 local terms energy: -258.047746 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -75.080 Dist. restrs. and SS energy: -178.200 (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: 99 Temperature: 1.000000 Total energy: -1017.289369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.289369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.889369 (E_RNA) where: Base-Base interactions energy: -583.452 where: short stacking energy: -237.870 Base-Backbone interact. energy: -0.399 local terms energy: -257.038470 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: -176.400 (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: 99 Temperature: 1.050000 Total energy: -1000.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.125486 (E_RNA) where: Base-Base interactions energy: -574.394 where: short stacking energy: -248.617 Base-Backbone interact. energy: -0.415 local terms energy: -247.315798 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: -178.200 (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: 99 Temperature: 1.100000 Total energy: -960.931121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.931121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.731121 (E_RNA) where: Base-Base interactions energy: -543.466 where: short stacking energy: -228.812 Base-Backbone interact. energy: -0.543 local terms energy: -238.722143 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: -178.200 (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: 99 Temperature: 1.150000 Total energy: -948.899289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.899289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.699289 (E_RNA) where: Base-Base interactions energy: -524.218 where: short stacking energy: -222.053 Base-Backbone interact. energy: 1.377 local terms energy: -247.858971 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: -178.200 (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: 99 Temperature: 1.200000 Total energy: -946.604814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.604814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.404814 (E_RNA) where: Base-Base interactions energy: -553.360 where: short stacking energy: -233.635 Base-Backbone interact. energy: -0.483 local terms energy: -214.561956 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: -178.200 (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: 99 Temperature: 1.250000 Total energy: -941.463928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.463928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.663928 (E_RNA) where: Base-Base interactions energy: -527.052 where: short stacking energy: -217.096 Base-Backbone interact. energy: -1.001 local terms energy: -240.611140 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: -172.800 (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: 99 Temperature: 1.300000 Total energy: -902.445168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.445168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.845168 (E_RNA) where: Base-Base interactions energy: -518.999 where: short stacking energy: -211.107 Base-Backbone interact. energy: -1.160 local terms energy: -207.686731 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -879.556879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.556879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756879 (E_RNA) where: Base-Base interactions energy: -495.553 where: short stacking energy: -199.599 Base-Backbone interact. energy: -0.767 local terms energy: -210.436447 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: -172.800 (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: 100 Temperature: 0.900000 Total energy: -1041.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.070459 (E_RNA) where: Base-Base interactions energy: -600.387 where: short stacking energy: -257.480 Base-Backbone interact. energy: -1.883 local terms energy: -266.800269 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: -172.800 (S_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: 100 Temperature: 0.950000 Total energy: -1042.151040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.151040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.951040 (E_RNA) where: Base-Base interactions energy: -594.175 where: short stacking energy: -256.256 Base-Backbone interact. energy: -1.547 local terms energy: -268.229542 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: -178.200 (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: 100 Temperature: 1.000000 Total energy: -1004.742121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.742121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.742121 (E_RNA) where: Base-Base interactions energy: -561.262 where: short stacking energy: -234.598 Base-Backbone interact. energy: -0.844 local terms energy: -262.636105 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -997.240552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.240552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.040552 (E_RNA) where: Base-Base interactions energy: -574.906 where: short stacking energy: -237.140 Base-Backbone interact. energy: -1.330 local terms energy: -242.804235 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: -178.200 (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: -978.704402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.704402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.704402 (E_RNA) where: Base-Base interactions energy: -564.734 where: short stacking energy: -239.777 Base-Backbone interact. energy: 0.754 local terms energy: -243.724407 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: -171.000 (S_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: -967.329651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.329651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.729651 (E_RNA) where: Base-Base interactions energy: -552.247 where: short stacking energy: -226.069 Base-Backbone interact. energy: -0.174 local terms energy: -240.308621 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -933.422070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.422070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.422070 (E_RNA) where: Base-Base interactions energy: -544.810 where: short stacking energy: -230.326 Base-Backbone interact. energy: -1.217 local terms energy: -207.394770 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: -180.000 (S_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: 100 Temperature: 1.250000 Total energy: -943.757334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.757334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.757334 (E_RNA) where: Base-Base interactions energy: -551.606 where: short stacking energy: -228.008 Base-Backbone interact. energy: -0.808 local terms energy: -211.343515 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -889.004889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.004889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.604889 (E_RNA) where: Base-Base interactions energy: -518.965 where: short stacking energy: -202.466 Base-Backbone interact. energy: -0.603 local terms energy: -193.036178 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: -176.400 (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: 100 Temperature: 1.350000 Total energy: -878.522093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.522093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.722093 (E_RNA) where: Base-Base interactions energy: -492.384 where: short stacking energy: -199.064 Base-Backbone interact. energy: -0.799 local terms energy: -212.539828 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: -172.800 (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: 101 Temperature: 0.900000 Total energy: -1044.279362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.279362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.879362 (E_RNA) where: Base-Base interactions energy: -609.088 where: short stacking energy: -263.393 Base-Backbone interact. energy: -0.871 local terms energy: -266.920530 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: -167.400 (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: 101 Temperature: 0.950000 Total energy: -1025.236882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.236882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.836882 (E_RNA) where: Base-Base interactions energy: -576.939 where: short stacking energy: -240.906 Base-Backbone interact. energy: 0.486 local terms energy: -272.384713 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: -176.400 (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: 101 Temperature: 1.000000 Total energy: -993.264907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.264907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.864907 (E_RNA) where: Base-Base interactions energy: -560.809 where: short stacking energy: -235.325 Base-Backbone interact. energy: -0.883 local terms energy: -255.173677 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -63.542 Dist. restrs. and SS energy: -176.400 (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: 101 Temperature: 1.050000 Total energy: -1002.132649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.132649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.932649 (E_RNA) where: Base-Base interactions energy: -571.044 where: short stacking energy: -248.395 Base-Backbone interact. energy: -0.463 local terms energy: -252.425958 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: -178.200 (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: 101 Temperature: 1.100000 Total energy: -970.231312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.231312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.031312 (E_RNA) where: Base-Base interactions energy: -547.607 where: short stacking energy: -225.989 Base-Backbone interact. energy: -0.446 local terms energy: -243.978457 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: -178.200 (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: 101 Temperature: 1.150000 Total energy: -945.604820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.604820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.204820 (E_RNA) where: Base-Base interactions energy: -545.616 where: short stacking energy: -223.384 Base-Backbone interact. energy: -1.940 local terms energy: -221.648848 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: -176.400 (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: 101 Temperature: 1.200000 Total energy: -933.491144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.491144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.291144 (E_RNA) where: Base-Base interactions energy: -528.938 where: short stacking energy: -220.378 Base-Backbone interact. energy: 3.559 local terms energy: -229.911583 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: -178.200 (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: 101 Temperature: 1.250000 Total energy: -917.870445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.870445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.870445 (E_RNA) where: Base-Base interactions energy: -530.755 where: short stacking energy: -214.235 Base-Backbone interact. energy: 1.274 local terms energy: -208.389774 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: -180.000 (S_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: -904.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.680921 (E_RNA) where: Base-Base interactions energy: -511.214 where: short stacking energy: -204.081 Base-Backbone interact. energy: -0.920 local terms energy: -212.547412 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: -180.000 (S_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: -894.629206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.629206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.029206 (E_RNA) where: Base-Base interactions energy: -517.359 where: short stacking energy: -205.464 Base-Backbone interact. energy: 0.641 local terms energy: -203.311827 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -174.600 (S_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: 102 Temperature: 0.900000 Total energy: -1045.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.769789 (E_RNA) where: Base-Base interactions energy: -596.305 where: short stacking energy: -248.483 Base-Backbone interact. energy: -2.016 local terms energy: -267.449377 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: -180.000 (S_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: 102 Temperature: 0.950000 Total energy: -1025.341849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.341849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.341849 (E_RNA) where: Base-Base interactions energy: -585.119 where: short stacking energy: -240.597 Base-Backbone interact. energy: -1.771 local terms energy: -267.452040 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: -171.000 (S_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: 102 Temperature: 1.000000 Total energy: -999.337792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.337792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.937792 (E_RNA) where: Base-Base interactions energy: -566.441 where: short stacking energy: -238.299 Base-Backbone interact. energy: -0.034 local terms energy: -256.462756 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: -176.400 (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: 102 Temperature: 1.050000 Total energy: -988.643037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.643037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.043037 (E_RNA) where: Base-Base interactions energy: -566.827 where: short stacking energy: -234.471 Base-Backbone interact. energy: 0.527 local terms energy: -247.743275 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -970.015781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.015781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.615781 (E_RNA) where: Base-Base interactions energy: -555.770 where: short stacking energy: -238.108 Base-Backbone interact. energy: -0.551 local terms energy: -237.295378 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: -176.400 (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: 102 Temperature: 1.150000 Total energy: -964.883401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.883401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.683401 (E_RNA) where: Base-Base interactions energy: -556.558 where: short stacking energy: -224.614 Base-Backbone interact. energy: -1.159 local terms energy: -228.966161 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: -178.200 (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: 102 Temperature: 1.200000 Total energy: -920.163117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.163117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.563117 (E_RNA) where: Base-Base interactions energy: -513.305 where: short stacking energy: -215.175 Base-Backbone interact. energy: -1.431 local terms energy: -230.827610 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: -174.600 (S_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: 102 Temperature: 1.250000 Total energy: -926.573787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.573787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.373787 (E_RNA) where: Base-Base interactions energy: -533.769 where: short stacking energy: -208.097 Base-Backbone interact. energy: -1.041 local terms energy: -213.563228 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -178.200 (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: 102 Temperature: 1.300000 Total energy: -907.494706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.494706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.494706 (E_RNA) where: Base-Base interactions energy: -518.037 where: short stacking energy: -214.621 Base-Backbone interact. energy: -2.173 local terms energy: -207.285014 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: -180.000 (S_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: 102 Temperature: 1.350000 Total energy: -892.587593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.587593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.187593 (E_RNA) where: Base-Base interactions energy: -503.244 where: short stacking energy: -203.930 Base-Backbone interact. energy: -1.090 local terms energy: -211.853792 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: -176.400 (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: 103 Temperature: 0.900000 Total energy: -1055.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.115361 (E_RNA) where: Base-Base interactions energy: -589.887 where: short stacking energy: -259.842 Base-Backbone interact. energy: -0.916 local terms energy: -284.312179 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: -180.000 (S_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: 103 Temperature: 0.950000 Total energy: -1020.298930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.298930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.698930 (E_RNA) where: Base-Base interactions energy: -598.574 where: short stacking energy: -244.188 Base-Backbone interact. energy: -1.914 local terms energy: -245.211420 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: -174.600 (S_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: -1007.132465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.132465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.532465 (E_RNA) where: Base-Base interactions energy: -588.138 where: short stacking energy: -225.706 Base-Backbone interact. energy: -1.535 local terms energy: -242.858648 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -995.318150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.318150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.318150 (E_RNA) where: Base-Base interactions energy: -556.261 where: short stacking energy: -226.096 Base-Backbone interact. energy: -1.371 local terms energy: -257.685446 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -977.260399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.260399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.260399 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -231.021 Base-Backbone interact. energy: -3.312 local terms energy: -246.746044 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: -180.000 (S_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: -955.436180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.436180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.036180 (E_RNA) where: Base-Base interactions energy: -537.865 where: short stacking energy: -223.555 Base-Backbone interact. energy: -0.327 local terms energy: -240.844249 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: -176.400 (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: 103 Temperature: 1.200000 Total energy: -955.178715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.178715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.178715 (E_RNA) where: Base-Base interactions energy: -538.233 where: short stacking energy: -211.941 Base-Backbone interact. energy: -1.436 local terms energy: -235.510286 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: -180.000 (S_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: 103 Temperature: 1.250000 Total energy: -938.015183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.015183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.815183 (E_RNA) where: Base-Base interactions energy: -539.626 where: short stacking energy: -227.874 Base-Backbone interact. energy: 0.742 local terms energy: -220.931286 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: -178.200 (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: 103 Temperature: 1.300000 Total energy: -891.126805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.126805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.726805 (E_RNA) where: Base-Base interactions energy: -501.834 where: short stacking energy: -196.129 Base-Backbone interact. energy: -0.833 local terms energy: -212.060224 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: -176.400 (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: 103 Temperature: 1.350000 Total energy: -891.445985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.445985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.645985 (E_RNA) where: Base-Base interactions energy: -498.220 where: short stacking energy: -193.409 Base-Backbone interact. energy: -1.374 local terms energy: -219.052268 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: -172.800 (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: 104 Temperature: 0.900000 Total energy: -1038.582997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.582997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.182997 (E_RNA) where: Base-Base interactions energy: -593.205 where: short stacking energy: -248.902 Base-Backbone interact. energy: 1.482 local terms energy: -270.459706 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: -176.400 (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: 104 Temperature: 0.950000 Total energy: -1038.619662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.619662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.619662 (E_RNA) where: Base-Base interactions energy: -591.772 where: short stacking energy: -250.727 Base-Backbone interact. energy: -1.470 local terms energy: -265.377782 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: -180.000 (S_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: -1009.023192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.023192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.023192 (E_RNA) where: Base-Base interactions energy: -572.832 where: short stacking energy: -237.589 Base-Backbone interact. energy: -2.561 local terms energy: -253.630064 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -976.613461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.613461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.413461 (E_RNA) where: Base-Base interactions energy: -566.307 where: short stacking energy: -236.925 Base-Backbone interact. energy: 1.195 local terms energy: -233.301380 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: -178.200 (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: 104 Temperature: 1.100000 Total energy: -965.692762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.692762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.492762 (E_RNA) where: Base-Base interactions energy: -548.014 where: short stacking energy: -222.152 Base-Backbone interact. energy: -2.590 local terms energy: -236.888551 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: -178.200 (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: 104 Temperature: 1.150000 Total energy: -951.601300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.601300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.201300 (E_RNA) where: Base-Base interactions energy: -543.199 where: short stacking energy: -219.277 Base-Backbone interact. energy: 3.775 local terms energy: -235.777531 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: -176.400 (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: 104 Temperature: 1.200000 Total energy: -919.139628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.139628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.739628 (E_RNA) where: Base-Base interactions energy: -523.796 where: short stacking energy: -205.482 Base-Backbone interact. energy: -0.478 local terms energy: -218.465391 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: -176.400 (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: 104 Temperature: 1.250000 Total energy: -918.794923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.794923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.194923 (E_RNA) where: Base-Base interactions energy: -537.769 where: short stacking energy: -218.352 Base-Backbone interact. energy: -1.415 local terms energy: -205.010737 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -890.499541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.499541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.699541 (E_RNA) where: Base-Base interactions energy: -502.820 where: short stacking energy: -188.055 Base-Backbone interact. energy: -0.054 local terms energy: -214.825736 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: -172.800 (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: 104 Temperature: 1.350000 Total energy: -882.358871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.358871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.158871 (E_RNA) where: Base-Base interactions energy: -500.207 where: short stacking energy: -193.625 Base-Backbone interact. energy: 2.042 local terms energy: -205.993228 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: -178.200 (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: 105 Temperature: 0.900000 Total energy: -1040.249832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.249832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.049832 (E_RNA) where: Base-Base interactions energy: -600.811 where: short stacking energy: -253.523 Base-Backbone interact. energy: -1.088 local terms energy: -260.150759 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: -178.200 (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: 105 Temperature: 0.950000 Total energy: -1016.919120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.919120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.919120 (E_RNA) where: Base-Base interactions energy: -587.057 where: short stacking energy: -235.073 Base-Backbone interact. energy: -1.564 local terms energy: -248.297853 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: -180.000 (S_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: 105 Temperature: 1.000000 Total energy: -1010.374868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.374868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.374868 (E_RNA) where: Base-Base interactions energy: -574.594 where: short stacking energy: -253.315 Base-Backbone interact. energy: -0.771 local terms energy: -255.009668 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: -180.000 (S_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: 105 Temperature: 1.050000 Total energy: -1011.485654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.485654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.085654 (E_RNA) where: Base-Base interactions energy: -585.364 where: short stacking energy: -247.754 Base-Backbone interact. energy: -0.710 local terms energy: -249.012102 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: -176.400 (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: 105 Temperature: 1.100000 Total energy: -943.439883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.439883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.039883 (E_RNA) where: Base-Base interactions energy: -534.866 where: short stacking energy: -218.271 Base-Backbone interact. energy: -0.697 local terms energy: -231.477375 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: -176.400 (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: 105 Temperature: 1.150000 Total energy: -954.454032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.454032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.254032 (E_RNA) where: Base-Base interactions energy: -545.047 where: short stacking energy: -219.818 Base-Backbone interact. energy: -0.232 local terms energy: -230.974430 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: -178.200 (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: 105 Temperature: 1.200000 Total energy: -952.597507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.597507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.397507 (E_RNA) where: Base-Base interactions energy: -539.134 where: short stacking energy: -227.113 Base-Backbone interact. energy: -0.450 local terms energy: -234.813128 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: -178.200 (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: 105 Temperature: 1.250000 Total energy: -915.070233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.070233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.070233 (E_RNA) where: Base-Base interactions energy: -523.528 where: short stacking energy: -215.962 Base-Backbone interact. energy: -1.228 local terms energy: -210.314197 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -59.539 Dist. restrs. and SS energy: -180.000 (S_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: 105 Temperature: 1.300000 Total energy: -902.740836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.740836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.540836 (E_RNA) where: Base-Base interactions energy: -513.817 where: short stacking energy: -203.444 Base-Backbone interact. energy: -0.639 local terms energy: -210.084706 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: -178.200 (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: 105 Temperature: 1.350000 Total energy: -900.090153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.090153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.090153 (E_RNA) where: Base-Base interactions energy: -501.880 where: short stacking energy: -203.623 Base-Backbone interact. energy: -0.622 local terms energy: -217.588486 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: -180.000 (S_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: -1034.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.538564 (E_RNA) where: Base-Base interactions energy: -583.122 where: short stacking energy: -254.869 Base-Backbone interact. energy: -2.279 local terms energy: -271.138241 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: -178.200 (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: 106 Temperature: 0.950000 Total energy: -1033.616478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.616478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.416478 (E_RNA) where: Base-Base interactions energy: -580.558 where: short stacking energy: -243.443 Base-Backbone interact. energy: -0.495 local terms energy: -274.363966 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -45.963 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: -178.200 (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: 106 Temperature: 1.000000 Total energy: -1002.143029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.143029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.943029 (E_RNA) where: Base-Base interactions energy: -578.084 where: short stacking energy: -240.458 Base-Backbone interact. energy: -1.230 local terms energy: -244.628679 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: -178.200 (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: 106 Temperature: 1.050000 Total energy: -1004.845341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.845341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.845341 (E_RNA) where: Base-Base interactions energy: -570.961 where: short stacking energy: -240.801 Base-Backbone interact. energy: -0.430 local terms energy: -253.454326 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -72.319 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -998.977981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.977981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.577981 (E_RNA) where: Base-Base interactions energy: -567.902 where: short stacking energy: -238.249 Base-Backbone interact. energy: 0.507 local terms energy: -255.182515 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: -176.400 (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: 106 Temperature: 1.150000 Total energy: -950.210222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.210222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.610222 (E_RNA) where: Base-Base interactions energy: -541.152 where: short stacking energy: -228.550 Base-Backbone interact. energy: -2.507 local terms energy: -231.951910 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -931.067347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.067347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.667347 (E_RNA) where: Base-Base interactions energy: -516.183 where: short stacking energy: -208.334 Base-Backbone interact. energy: -0.472 local terms energy: -238.011882 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: -176.400 (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: 106 Temperature: 1.250000 Total energy: -927.806453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.806453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.606453 (E_RNA) where: Base-Base interactions energy: -537.330 where: short stacking energy: -227.612 Base-Backbone interact. energy: -1.465 local terms energy: -210.812131 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: -178.200 (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: -894.945188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.945188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.945188 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -202.475 Base-Backbone interact. energy: -0.914 local terms energy: -211.236477 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -180.000 (S_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: -902.897787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.897787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.097787 (E_RNA) where: Base-Base interactions energy: -511.740 where: short stacking energy: -204.705 Base-Backbone interact. energy: 0.144 local terms energy: -218.501227 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: -172.800 (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: 107 Temperature: 0.900000 Total energy: -1050.270267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.270267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.070267 (E_RNA) where: Base-Base interactions energy: -595.597 where: short stacking energy: -263.704 Base-Backbone interact. energy: 0.196 local terms energy: -276.668994 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: -178.200 (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: 107 Temperature: 0.950000 Total energy: -1019.958552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.958552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.758552 (E_RNA) where: Base-Base interactions energy: -575.650 where: short stacking energy: -240.392 Base-Backbone interact. energy: 1.414 local terms energy: -267.522138 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: -178.200 (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: 107 Temperature: 1.000000 Total energy: -1003.915353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.915353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.915353 (E_RNA) where: Base-Base interactions energy: -571.324 where: short stacking energy: -229.043 Base-Backbone interact. energy: -2.022 local terms energy: -250.569952 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -980.673344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.673344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.273344 (E_RNA) where: Base-Base interactions energy: -547.060 where: short stacking energy: -224.491 Base-Backbone interact. energy: -1.362 local terms energy: -255.851218 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: -176.400 (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: 107 Temperature: 1.100000 Total energy: -980.093042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.093042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.893042 (E_RNA) where: Base-Base interactions energy: -550.544 where: short stacking energy: -240.745 Base-Backbone interact. energy: -0.669 local terms energy: -250.680246 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: -178.200 (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: 107 Temperature: 1.150000 Total energy: -964.344004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.344004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.344004 (E_RNA) where: Base-Base interactions energy: -546.286 where: short stacking energy: -233.045 Base-Backbone interact. energy: -1.150 local terms energy: -236.908097 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: -180.000 (S_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: 107 Temperature: 1.200000 Total energy: -934.809683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.809683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.609683 (E_RNA) where: Base-Base interactions energy: -536.825 where: short stacking energy: -217.259 Base-Backbone interact. energy: -2.576 local terms energy: -217.208818 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: -178.200 (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: 107 Temperature: 1.250000 Total energy: -923.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.820786 (E_RNA) where: Base-Base interactions energy: -537.490 where: short stacking energy: -226.840 Base-Backbone interact. energy: -0.289 local terms energy: -215.041083 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: -171.000 (S_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: -900.307986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.307986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.507986 (E_RNA) where: Base-Base interactions energy: -492.067 where: short stacking energy: -199.870 Base-Backbone interact. energy: -1.485 local terms energy: -233.956331 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: -172.800 (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: -880.860084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.860084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.660084 (E_RNA) where: Base-Base interactions energy: -503.498 where: short stacking energy: -186.445 Base-Backbone interact. energy: -1.440 local terms energy: -206.722058 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: -169.200 (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: 108 Temperature: 0.900000 Total energy: -1035.506120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.506120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.506120 (E_RNA) where: Base-Base interactions energy: -594.906 where: short stacking energy: -251.163 Base-Backbone interact. energy: -2.017 local terms energy: -258.583135 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: -180.000 (S_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: 108 Temperature: 0.950000 Total energy: -1030.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.470906 (E_RNA) where: Base-Base interactions energy: -597.292 where: short stacking energy: -253.568 Base-Backbone interact. energy: -1.987 local terms energy: -251.192219 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -72.521 Dist. restrs. and SS energy: -180.000 (S_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: -1009.262956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.262956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.862956 (E_RNA) where: Base-Base interactions energy: -572.950 where: short stacking energy: -231.578 Base-Backbone interact. energy: -1.511 local terms energy: -258.402252 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -67.203 Dist. restrs. and SS energy: -176.400 (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: 108 Temperature: 1.050000 Total energy: -1005.946637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.946637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.946637 (E_RNA) where: Base-Base interactions energy: -567.477 where: short stacking energy: -238.603 Base-Backbone interact. energy: -1.006 local terms energy: -257.463315 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: -180.000 (S_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: 108 Temperature: 1.100000 Total energy: -993.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.551625 (E_RNA) where: Base-Base interactions energy: -570.714 where: short stacking energy: -235.442 Base-Backbone interact. energy: -2.081 local terms energy: -242.756769 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: -178.200 (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: 108 Temperature: 1.150000 Total energy: -949.878766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.878766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.678766 (E_RNA) where: Base-Base interactions energy: -545.594 where: short stacking energy: -229.769 Base-Backbone interact. energy: -1.151 local terms energy: -224.933263 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: -178.200 (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: 108 Temperature: 1.200000 Total energy: -949.359372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.359372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.759372 (E_RNA) where: Base-Base interactions energy: -541.941 where: short stacking energy: -231.473 Base-Backbone interact. energy: -1.829 local terms energy: -230.989282 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -924.892288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.892288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.692288 (E_RNA) where: Base-Base interactions energy: -532.107 where: short stacking energy: -213.196 Base-Backbone interact. energy: 0.671 local terms energy: -215.256427 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: -178.200 (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: 108 Temperature: 1.300000 Total energy: -912.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.689491 (E_RNA) where: Base-Base interactions energy: -507.239 where: short stacking energy: -203.985 Base-Backbone interact. energy: 0.728 local terms energy: -235.177839 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: -171.000 (S_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: 108 Temperature: 1.350000 Total energy: -890.937056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.937056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.537056 (E_RNA) where: Base-Base interactions energy: -515.026 where: short stacking energy: -201.209 Base-Backbone interact. energy: -1.999 local terms energy: -197.512152 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: -176.400 (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: 109 Temperature: 0.900000 Total energy: -1040.726019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.726019 (E_RNA) where: Base-Base interactions energy: -590.270 where: short stacking energy: -251.196 Base-Backbone interact. energy: -2.333 local terms energy: -268.122654 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: -180.000 (S_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: 109 Temperature: 0.950000 Total energy: -1026.326150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.326150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.126150 (E_RNA) where: Base-Base interactions energy: -606.588 where: short stacking energy: -244.563 Base-Backbone interact. energy: -2.312 local terms energy: -239.225713 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: -178.200 (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: 109 Temperature: 1.000000 Total energy: -990.268441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.268441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.068441 (E_RNA) where: Base-Base interactions energy: -553.807 where: short stacking energy: -228.281 Base-Backbone interact. energy: 0.942 local terms energy: -259.203777 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -178.200 (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: 109 Temperature: 1.050000 Total energy: -1001.618945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.618945 (E_RNA) where: Base-Base interactions energy: -580.591 where: short stacking energy: -230.019 Base-Backbone interact. energy: -0.119 local terms energy: -249.908375 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -959.793921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.793921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.593921 (E_RNA) where: Base-Base interactions energy: -537.730 where: short stacking energy: -225.106 Base-Backbone interact. energy: -1.950 local terms energy: -241.913956 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -178.200 (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: 109 Temperature: 1.150000 Total energy: -945.839983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.839983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.239983 (E_RNA) where: Base-Base interactions energy: -541.504 where: short stacking energy: -210.370 Base-Backbone interact. energy: -0.436 local terms energy: -229.299851 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: -174.600 (S_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: 109 Temperature: 1.200000 Total energy: -942.841384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.841384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.841384 (E_RNA) where: Base-Base interactions energy: -540.589 where: short stacking energy: -230.757 Base-Backbone interact. energy: -3.027 local terms energy: -219.224634 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: -180.000 (S_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: 109 Temperature: 1.250000 Total energy: -918.142160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.142160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.542160 (E_RNA) where: Base-Base interactions energy: -532.814 where: short stacking energy: -222.855 Base-Backbone interact. energy: -0.973 local terms energy: -209.754960 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: -174.600 (S_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: 109 Temperature: 1.300000 Total energy: -912.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.952543 (E_RNA) where: Base-Base interactions energy: -517.740 where: short stacking energy: -205.506 Base-Backbone interact. energy: 0.691 local terms energy: -220.903386 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: -174.600 (S_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: 109 Temperature: 1.350000 Total energy: -882.436800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.436800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.436800 (E_RNA) where: Base-Base interactions energy: -497.105 where: short stacking energy: -196.395 Base-Backbone interact. energy: 0.887 local terms energy: -206.218744 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: -180.000 (S_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: 110 Temperature: 0.900000 Total energy: -1047.861574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.861574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.461574 (E_RNA) where: Base-Base interactions energy: -605.336 where: short stacking energy: -250.280 Base-Backbone interact. energy: -0.673 local terms energy: -265.452559 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: -176.400 (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: 110 Temperature: 0.950000 Total energy: -1037.735863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.735863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.735863 (E_RNA) where: Base-Base interactions energy: -600.084 where: short stacking energy: -232.970 Base-Backbone interact. energy: -2.523 local terms energy: -255.128654 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1023.035975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.035975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.035975 (E_RNA) where: Base-Base interactions energy: -577.994 where: short stacking energy: -249.671 Base-Backbone interact. energy: -0.444 local terms energy: -264.598002 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -73.191 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1002.138953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.138953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.538953 (E_RNA) where: Base-Base interactions energy: -568.510 where: short stacking energy: -248.543 Base-Backbone interact. energy: -1.025 local terms energy: -258.003818 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -977.092979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.092979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.892979 (E_RNA) where: Base-Base interactions energy: -545.831 where: short stacking energy: -225.107 Base-Backbone interact. energy: -3.332 local terms energy: -249.729574 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -178.200 (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: 110 Temperature: 1.150000 Total energy: -962.186035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.186035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.186035 (E_RNA) where: Base-Base interactions energy: -530.364 where: short stacking energy: -226.881 Base-Backbone interact. energy: -0.493 local terms energy: -251.328696 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: -180.000 (S_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: 110 Temperature: 1.200000 Total energy: -922.201368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.201368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.601368 (E_RNA) where: Base-Base interactions energy: -520.081 where: short stacking energy: -207.697 Base-Backbone interact. energy: 1.475 local terms energy: -228.994827 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -923.680705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.680705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.080705 (E_RNA) where: Base-Base interactions energy: -528.971 where: short stacking energy: -209.694 Base-Backbone interact. energy: -3.372 local terms energy: -216.737932 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: -174.600 (S_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: 110 Temperature: 1.300000 Total energy: -886.291929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.291929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.691929 (E_RNA) where: Base-Base interactions energy: -492.374 where: short stacking energy: -198.153 Base-Backbone interact. energy: 0.612 local terms energy: -219.930112 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: -174.600 (S_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: 110 Temperature: 1.350000 Total energy: -912.340554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.340554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.340554 (E_RNA) where: Base-Base interactions energy: -510.029 where: short stacking energy: -201.276 Base-Backbone interact. energy: -0.205 local terms energy: -231.106881 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: -171.000 (S_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: 111 Temperature: 0.900000 Total energy: -1047.715770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.715770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.515770 (E_RNA) where: Base-Base interactions energy: -606.791 where: short stacking energy: -247.146 Base-Backbone interact. energy: -0.897 local terms energy: -261.828170 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: -178.200 (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: 111 Temperature: 0.950000 Total energy: -1046.696317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.696317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.696317 (E_RNA) where: Base-Base interactions energy: -603.513 where: short stacking energy: -241.064 Base-Backbone interact. energy: -1.027 local terms energy: -262.156258 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -72.210 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1003.605450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.605450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.605450 (E_RNA) where: Base-Base interactions energy: -576.084 where: short stacking energy: -238.515 Base-Backbone interact. energy: -0.553 local terms energy: -246.969343 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -992.914882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.914882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.714882 (E_RNA) where: Base-Base interactions energy: -563.248 where: short stacking energy: -243.857 Base-Backbone interact. energy: -1.885 local terms energy: -249.581731 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -178.200 (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: 111 Temperature: 1.100000 Total energy: -965.448651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.448651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.248651 (E_RNA) where: Base-Base interactions energy: -555.726 where: short stacking energy: -227.193 Base-Backbone interact. energy: -1.126 local terms energy: -230.395842 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: -178.200 (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: 111 Temperature: 1.150000 Total energy: -988.596022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.596022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.596022 (E_RNA) where: Base-Base interactions energy: -556.013 where: short stacking energy: -233.415 Base-Backbone interact. energy: -0.381 local terms energy: -252.202543 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: -180.000 (S_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: 111 Temperature: 1.200000 Total energy: -932.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.995655 (E_RNA) where: Base-Base interactions energy: -523.981 where: short stacking energy: -203.953 Base-Backbone interact. energy: -0.221 local terms energy: -229.794212 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -178.200 (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: 111 Temperature: 1.250000 Total energy: -916.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.608046 (E_RNA) where: Base-Base interactions energy: -523.099 where: short stacking energy: -220.312 Base-Backbone interact. energy: -0.051 local terms energy: -218.458314 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: -174.600 (S_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: 111 Temperature: 1.300000 Total energy: -895.285886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.285886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.485886 (E_RNA) where: Base-Base interactions energy: -497.166 where: short stacking energy: -203.550 Base-Backbone interact. energy: -1.232 local terms energy: -224.087918 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: -172.800 (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: 111 Temperature: 1.350000 Total energy: -898.466457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.466457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.266457 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -198.238 Base-Backbone interact. energy: 2.678 local terms energy: -224.943762 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: -178.200 (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: 112 Temperature: 0.900000 Total energy: -1041.022325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.022325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.422325 (E_RNA) where: Base-Base interactions energy: -598.231 where: short stacking energy: -250.123 Base-Backbone interact. energy: -0.824 local terms energy: -267.367016 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: -174.600 (S_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: -1038.634821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.634821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.634821 (E_RNA) where: Base-Base interactions energy: -617.164 where: short stacking energy: -240.813 Base-Backbone interact. energy: -2.195 local terms energy: -239.275612 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: -180.000 (S_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: 112 Temperature: 1.000000 Total energy: -991.137651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.137651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.937651 (E_RNA) where: Base-Base interactions energy: -550.848 where: short stacking energy: -233.378 Base-Backbone interact. energy: -0.783 local terms energy: -261.306608 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: -178.200 (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: 112 Temperature: 1.050000 Total energy: -985.433914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.433914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.433914 (E_RNA) where: Base-Base interactions energy: -556.286 where: short stacking energy: -233.516 Base-Backbone interact. energy: -0.648 local terms energy: -248.499610 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -968.250253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.250253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.650253 (E_RNA) where: Base-Base interactions energy: -555.518 where: short stacking energy: -235.081 Base-Backbone interact. energy: -3.019 local terms energy: -235.113673 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -976.409379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.409379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.009379 (E_RNA) where: Base-Base interactions energy: -557.503 where: short stacking energy: -232.586 Base-Backbone interact. energy: -0.543 local terms energy: -241.963229 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -176.400 (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: 112 Temperature: 1.200000 Total energy: -931.293266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.293266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.093266 (E_RNA) where: Base-Base interactions energy: -534.252 where: short stacking energy: -222.399 Base-Backbone interact. energy: 5.602 local terms energy: -224.442961 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: -178.200 (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: 112 Temperature: 1.250000 Total energy: -920.918476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.718476 (E_RNA) where: Base-Base interactions energy: -510.932 where: short stacking energy: -203.640 Base-Backbone interact. energy: 1.327 local terms energy: -233.113085 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: -178.200 (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: 112 Temperature: 1.300000 Total energy: -906.208491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.208491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.008491 (E_RNA) where: Base-Base interactions energy: -523.731 where: short stacking energy: -206.756 Base-Backbone interact. energy: -0.223 local terms energy: -204.054713 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: -178.200 (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: 112 Temperature: 1.350000 Total energy: -869.144975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.144975 (E_RNA) where: Base-Base interactions energy: -496.967 where: short stacking energy: -201.043 Base-Backbone interact. energy: -0.489 local terms energy: -200.689007 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: -171.000 (S_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: 113 Temperature: 0.900000 Total energy: -1044.777689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.777689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.177689 (E_RNA) where: Base-Base interactions energy: -607.680 where: short stacking energy: -259.364 Base-Backbone interact. energy: -1.601 local terms energy: -260.896765 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: -174.600 (S_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: 113 Temperature: 0.950000 Total energy: -1021.772950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.772950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.772950 (E_RNA) where: Base-Base interactions energy: -575.164 where: short stacking energy: -247.270 Base-Backbone interact. energy: -1.086 local terms energy: -265.522995 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: -180.000 (S_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: -1029.759098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.359098 (E_RNA) where: Base-Base interactions energy: -607.351 where: short stacking energy: -245.278 Base-Backbone interact. energy: -1.026 local terms energy: -244.982217 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: -176.400 (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: 113 Temperature: 1.050000 Total energy: -992.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.391090 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -248.782 Base-Backbone interact. energy: -0.802 local terms energy: -254.022444 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: -180.000 (S_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: 113 Temperature: 1.100000 Total energy: -956.521847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.521847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.121847 (E_RNA) where: Base-Base interactions energy: -550.752 where: short stacking energy: -211.897 Base-Backbone interact. energy: -0.693 local terms energy: -228.677619 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: -176.400 (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: 113 Temperature: 1.150000 Total energy: -970.710147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.710147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.510147 (E_RNA) where: Base-Base interactions energy: -563.288 where: short stacking energy: -230.320 Base-Backbone interact. energy: -1.108 local terms energy: -228.113546 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: -178.200 (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: 113 Temperature: 1.200000 Total energy: -961.346478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.346478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.946478 (E_RNA) where: Base-Base interactions energy: -553.214 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.766 local terms energy: -230.966597 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: -176.400 (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: 113 Temperature: 1.250000 Total energy: -930.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.362509 (E_RNA) where: Base-Base interactions energy: -531.145 where: short stacking energy: -212.241 Base-Backbone interact. energy: -1.708 local terms energy: -217.509703 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: -180.000 (S_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: 113 Temperature: 1.300000 Total energy: -887.148142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.148142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.948142 (E_RNA) where: Base-Base interactions energy: -511.920 where: short stacking energy: -221.887 Base-Backbone interact. energy: -0.380 local terms energy: -205.649019 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: -169.200 (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: 113 Temperature: 1.350000 Total energy: -885.254372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.254372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.254372 (E_RNA) where: Base-Base interactions energy: -521.207 where: short stacking energy: -209.299 Base-Backbone interact. energy: -0.414 local terms energy: -192.633326 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: -171.000 (S_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: 114 Temperature: 0.900000 Total energy: -1049.081992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.081992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.881992 (E_RNA) where: Base-Base interactions energy: -592.419 where: short stacking energy: -254.744 Base-Backbone interact. energy: -0.227 local terms energy: -278.236358 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: -178.200 (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: 114 Temperature: 0.950000 Total energy: -1030.566181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.566181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.166181 (E_RNA) where: Base-Base interactions energy: -585.863 where: short stacking energy: -247.649 Base-Backbone interact. energy: -1.090 local terms energy: -267.213832 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -176.400 (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: 114 Temperature: 1.000000 Total energy: -1007.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.498883 (E_RNA) where: Base-Base interactions energy: -587.837 where: short stacking energy: -243.944 Base-Backbone interact. energy: -2.102 local terms energy: -246.560372 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: -171.000 (S_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: 114 Temperature: 1.050000 Total energy: -972.294233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.294233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.094233 (E_RNA) where: Base-Base interactions energy: -549.804 where: short stacking energy: -230.297 Base-Backbone interact. energy: 2.552 local terms energy: -246.842081 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: -178.200 (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: 114 Temperature: 1.100000 Total energy: -967.064773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.064773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.864773 (E_RNA) where: Base-Base interactions energy: -544.905 where: short stacking energy: -223.194 Base-Backbone interact. energy: 0.697 local terms energy: -244.656385 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: -178.200 (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: 114 Temperature: 1.150000 Total energy: -959.490658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.490658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.890658 (E_RNA) where: Base-Base interactions energy: -547.607 where: short stacking energy: -229.732 Base-Backbone interact. energy: -1.434 local terms energy: -235.849333 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: -174.600 (S_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: 114 Temperature: 1.200000 Total energy: -947.621237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.421237 (E_RNA) where: Base-Base interactions energy: -531.870 where: short stacking energy: -224.860 Base-Backbone interact. energy: -1.479 local terms energy: -236.072127 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: -178.200 (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: 114 Temperature: 1.250000 Total energy: -912.557280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.557280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.357280 (E_RNA) where: Base-Base interactions energy: -522.341 where: short stacking energy: -212.245 Base-Backbone interact. energy: -0.342 local terms energy: -211.674905 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: -178.200 (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: 114 Temperature: 1.300000 Total energy: -908.790895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.790895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.390895 (E_RNA) where: Base-Base interactions energy: -511.109 where: short stacking energy: -200.886 Base-Backbone interact. energy: 5.292 local terms energy: -226.573697 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: -176.400 (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: 114 Temperature: 1.350000 Total energy: -883.428928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.428928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.828928 (E_RNA) where: Base-Base interactions energy: -503.459 where: short stacking energy: -197.413 Base-Backbone interact. energy: -0.795 local terms energy: -204.575646 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: -174.600 (S_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: 115 Temperature: 0.900000 Total energy: -1036.648719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.648719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.448719 (E_RNA) where: Base-Base interactions energy: -588.942 where: short stacking energy: -256.661 Base-Backbone interact. energy: -0.980 local terms energy: -268.526510 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: -178.200 (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: 115 Temperature: 0.950000 Total energy: -1022.320600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.320600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.320600 (E_RNA) where: Base-Base interactions energy: -590.582 where: short stacking energy: -229.909 Base-Backbone interact. energy: -1.855 local terms energy: -249.883044 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1011.525503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.525503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.525503 (E_RNA) where: Base-Base interactions energy: -583.124 where: short stacking energy: -242.771 Base-Backbone interact. energy: 0.219 local terms energy: -248.621095 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -986.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.329944 (E_RNA) where: Base-Base interactions energy: -557.555 where: short stacking energy: -228.092 Base-Backbone interact. energy: -0.913 local terms energy: -249.861603 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: -178.200 (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: 115 Temperature: 1.100000 Total energy: -967.166264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.166264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.966264 (E_RNA) where: Base-Base interactions energy: -563.998 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.282 local terms energy: -224.686924 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: -178.200 (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: 115 Temperature: 1.150000 Total energy: -962.209593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.209593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.009593 (E_RNA) where: Base-Base interactions energy: -545.889 where: short stacking energy: -224.580 Base-Backbone interact. energy: -1.904 local terms energy: -236.216573 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: -178.200 (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: 115 Temperature: 1.200000 Total energy: -952.314648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.314648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.114648 (E_RNA) where: Base-Base interactions energy: -549.445 where: short stacking energy: -224.605 Base-Backbone interact. energy: -0.561 local terms energy: -224.109131 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -65.420 Dist. restrs. and SS energy: -178.200 (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: 115 Temperature: 1.250000 Total energy: -941.729796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.729796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.529796 (E_RNA) where: Base-Base interactions energy: -537.215 where: short stacking energy: -228.390 Base-Backbone interact. energy: 3.015 local terms energy: -229.329794 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -892.125243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.125243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.325243 (E_RNA) where: Base-Base interactions energy: -499.478 where: short stacking energy: -206.971 Base-Backbone interact. energy: -1.189 local terms energy: -227.658244 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: -163.800 (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: 115 Temperature: 1.350000 Total energy: -872.419143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.419143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.219143 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -197.603 Base-Backbone interact. energy: -1.769 local terms energy: -186.174597 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: -178.200 (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: 116 Temperature: 0.900000 Total energy: -1041.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.748011 (E_RNA) where: Base-Base interactions energy: -590.619 where: short stacking energy: -255.516 Base-Backbone interact. energy: 0.191 local terms energy: -271.320246 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -180.000 (S_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: 116 Temperature: 0.950000 Total energy: -1033.519743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.519743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.119743 (E_RNA) where: Base-Base interactions energy: -585.031 where: short stacking energy: -243.339 Base-Backbone interact. energy: -1.699 local terms energy: -270.389460 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: -176.400 (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: 116 Temperature: 1.000000 Total energy: -1005.914609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.914609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.914609 (E_RNA) where: Base-Base interactions energy: -570.196 where: short stacking energy: -243.792 Base-Backbone interact. energy: -0.403 local terms energy: -255.315731 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -987.877494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.877494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.677494 (E_RNA) where: Base-Base interactions energy: -569.628 where: short stacking energy: -237.807 Base-Backbone interact. energy: -0.778 local terms energy: -239.271259 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: -178.200 (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: 116 Temperature: 1.100000 Total energy: -968.397380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.397380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.797380 (E_RNA) where: Base-Base interactions energy: -541.248 where: short stacking energy: -215.676 Base-Backbone interact. energy: 0.455 local terms energy: -253.003926 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: -174.600 (S_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: 116 Temperature: 1.150000 Total energy: -935.170335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.170335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.170335 (E_RNA) where: Base-Base interactions energy: -528.055 where: short stacking energy: -223.306 Base-Backbone interact. energy: -0.538 local terms energy: -226.577333 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: -180.000 (S_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: 116 Temperature: 1.200000 Total energy: -941.557407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.557407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.157407 (E_RNA) where: Base-Base interactions energy: -526.695 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.390 local terms energy: -238.072618 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: -176.400 (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: 116 Temperature: 1.250000 Total energy: -921.948148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.948148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.748148 (E_RNA) where: Base-Base interactions energy: -518.597 where: short stacking energy: -209.441 Base-Backbone interact. energy: -0.438 local terms energy: -224.713165 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: -178.200 (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: 116 Temperature: 1.300000 Total energy: -893.198474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.198474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.998474 (E_RNA) where: Base-Base interactions energy: -514.345 where: short stacking energy: -201.975 Base-Backbone interact. energy: -1.103 local terms energy: -199.549850 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: -178.200 (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: 116 Temperature: 1.350000 Total energy: -875.882690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.882690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.682690 (E_RNA) where: Base-Base interactions energy: -489.560 where: short stacking energy: -200.763 Base-Backbone interact. energy: 0.374 local terms energy: -208.496682 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -53.912 Dist. restrs. and SS energy: -178.200 (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: 117 Temperature: 0.900000 Total energy: -1040.664602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.664602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.464602 (E_RNA) where: Base-Base interactions energy: -596.614 where: short stacking energy: -253.424 Base-Backbone interact. energy: -2.256 local terms energy: -263.594344 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: -178.200 (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: 117 Temperature: 0.950000 Total energy: -1008.455263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.455263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.255263 (E_RNA) where: Base-Base interactions energy: -563.739 where: short stacking energy: -239.006 Base-Backbone interact. energy: -3.202 local terms energy: -263.314038 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: -178.200 (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: 117 Temperature: 1.000000 Total energy: -1017.499036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.499036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.499036 (E_RNA) where: Base-Base interactions energy: -579.363 where: short stacking energy: -257.172 Base-Backbone interact. energy: 1.234 local terms energy: -259.369663 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: -180.000 (S_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: 117 Temperature: 1.050000 Total energy: -993.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.513780 (E_RNA) where: Base-Base interactions energy: -562.497 where: short stacking energy: -234.405 Base-Backbone interact. energy: -1.456 local terms energy: -251.560145 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -973.373448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.373448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.973448 (E_RNA) where: Base-Base interactions energy: -544.823 where: short stacking energy: -215.762 Base-Backbone interact. energy: -0.894 local terms energy: -251.256474 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -59.092 Dist. restrs. and SS energy: -176.400 (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: 117 Temperature: 1.150000 Total energy: -946.116957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.116957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.916957 (E_RNA) where: Base-Base interactions energy: -528.425 where: short stacking energy: -212.301 Base-Backbone interact. energy: -1.037 local terms energy: -238.455029 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: -178.200 (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: 117 Temperature: 1.200000 Total energy: -927.471679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.471679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.471679 (E_RNA) where: Base-Base interactions energy: -530.300 where: short stacking energy: -213.931 Base-Backbone interact. energy: -2.073 local terms energy: -215.097841 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: -180.000 (S_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: 117 Temperature: 1.250000 Total energy: -927.961133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.561133 (E_RNA) where: Base-Base interactions energy: -537.817 where: short stacking energy: -215.277 Base-Backbone interact. energy: -0.419 local terms energy: -213.325498 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -176.400 (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: 117 Temperature: 1.300000 Total energy: -891.255057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.255057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.055057 (E_RNA) where: Base-Base interactions energy: -503.991 where: short stacking energy: -200.667 Base-Backbone interact. energy: -1.212 local terms energy: -207.851956 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: -178.200 (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: 117 Temperature: 1.350000 Total energy: -885.605167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.605167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.405167 (E_RNA) where: Base-Base interactions energy: -493.717 where: short stacking energy: -191.126 Base-Backbone interact. energy: -0.751 local terms energy: -212.937194 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: -178.200 (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: 118 Temperature: 0.900000 Total energy: -1040.582291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.582291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.182291 (E_RNA) where: Base-Base interactions energy: -599.799 where: short stacking energy: -257.663 Base-Backbone interact. energy: -1.508 local terms energy: -262.875907 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: -176.400 (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: 118 Temperature: 0.950000 Total energy: -1023.931361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.931361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.531361 (E_RNA) where: Base-Base interactions energy: -571.275 where: short stacking energy: -238.803 Base-Backbone interact. energy: -2.440 local terms energy: -273.816478 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: -176.400 (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: 118 Temperature: 1.000000 Total energy: -1009.143222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.143222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.143222 (E_RNA) where: Base-Base interactions energy: -578.161 where: short stacking energy: -237.779 Base-Backbone interact. energy: -0.912 local terms energy: -250.070996 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -994.878434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.878434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.878434 (E_RNA) where: Base-Base interactions energy: -568.574 where: short stacking energy: -239.472 Base-Backbone interact. energy: -0.031 local terms energy: -246.273411 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -975.745242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.745242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.145242 (E_RNA) where: Base-Base interactions energy: -557.342 where: short stacking energy: -240.811 Base-Backbone interact. energy: -1.380 local terms energy: -242.423132 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -959.353287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.353287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.153287 (E_RNA) where: Base-Base interactions energy: -543.468 where: short stacking energy: -229.994 Base-Backbone interact. energy: -1.026 local terms energy: -236.658849 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: -178.200 (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: 118 Temperature: 1.200000 Total energy: -942.772963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.772963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.372963 (E_RNA) where: Base-Base interactions energy: -536.844 where: short stacking energy: -212.668 Base-Backbone interact. energy: -0.009 local terms energy: -229.520347 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -176.400 (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: 118 Temperature: 1.250000 Total energy: -934.474703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.474703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.874703 (E_RNA) where: Base-Base interactions energy: -532.251 where: short stacking energy: -215.524 Base-Backbone interact. energy: -0.543 local terms energy: -227.080994 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: -174.600 (S_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: 118 Temperature: 1.300000 Total energy: -898.065147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.065147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.065147 (E_RNA) where: Base-Base interactions energy: -497.458 where: short stacking energy: -191.894 Base-Backbone interact. energy: -0.584 local terms energy: -220.023230 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: -180.000 (S_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: 118 Temperature: 1.350000 Total energy: -887.194511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.194511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.994511 (E_RNA) where: Base-Base interactions energy: -517.484 where: short stacking energy: -208.503 Base-Backbone interact. energy: -0.092 local terms energy: -200.418796 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: -169.200 (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: 119 Temperature: 0.900000 Total energy: -1042.160268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.160268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.160268 (E_RNA) where: Base-Base interactions energy: -587.539 where: short stacking energy: -248.958 Base-Backbone interact. energy: -0.089 local terms energy: -274.532875 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1016.947163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.947163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.947163 (E_RNA) where: Base-Base interactions energy: -580.971 where: short stacking energy: -240.009 Base-Backbone interact. energy: -1.953 local terms energy: -254.022768 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: -180.000 (S_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: 119 Temperature: 1.000000 Total energy: -996.631935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.631935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431935 (E_RNA) where: Base-Base interactions energy: -564.436 where: short stacking energy: -232.465 Base-Backbone interact. energy: 0.969 local terms energy: -254.964846 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: -178.200 (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: 119 Temperature: 1.050000 Total energy: -984.528028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.528028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.928028 (E_RNA) where: Base-Base interactions energy: -566.222 where: short stacking energy: -230.252 Base-Backbone interact. energy: -1.930 local terms energy: -241.776274 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -986.250385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.250385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.050385 (E_RNA) where: Base-Base interactions energy: -547.213 where: short stacking energy: -231.965 Base-Backbone interact. energy: -0.351 local terms energy: -260.486698 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: -178.200 (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: 119 Temperature: 1.150000 Total energy: -966.065514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.065514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.665514 (E_RNA) where: Base-Base interactions energy: -547.461 where: short stacking energy: -224.929 Base-Backbone interact. energy: -0.072 local terms energy: -242.133262 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -68.156 Dist. restrs. and SS energy: -176.400 (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: 119 Temperature: 1.200000 Total energy: -940.913011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.913011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.513011 (E_RNA) where: Base-Base interactions energy: -532.578 where: short stacking energy: -203.738 Base-Backbone interact. energy: 1.107 local terms energy: -233.042215 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: -176.400 (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: 119 Temperature: 1.250000 Total energy: -933.450839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.450839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.050839 (E_RNA) where: Base-Base interactions energy: -522.651 where: short stacking energy: -206.983 Base-Backbone interact. energy: 1.906 local terms energy: -236.306573 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: -176.400 (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: 119 Temperature: 1.300000 Total energy: -908.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.111593 (E_RNA) where: Base-Base interactions energy: -519.363 where: short stacking energy: -208.185 Base-Backbone interact. energy: -2.381 local terms energy: -210.367895 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -884.729290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.729290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.929290 (E_RNA) where: Base-Base interactions energy: -490.967 where: short stacking energy: -204.001 Base-Backbone interact. energy: 0.193 local terms energy: -221.156016 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: -172.800 (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: 120 Temperature: 0.900000 Total energy: -1055.769993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.769993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.569993 (E_RNA) where: Base-Base interactions energy: -608.915 where: short stacking energy: -271.746 Base-Backbone interact. energy: -1.923 local terms energy: -266.732008 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: -178.200 (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: 120 Temperature: 0.950000 Total energy: -1038.048680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.048680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.048680 (E_RNA) where: Base-Base interactions energy: -599.276 where: short stacking energy: -254.517 Base-Backbone interact. energy: -1.253 local terms energy: -257.518826 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1016.629498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.629498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.429498 (E_RNA) where: Base-Base interactions energy: -586.749 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.701 local terms energy: -250.979667 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: -178.200 (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: 120 Temperature: 1.050000 Total energy: -982.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.936207 (E_RNA) where: Base-Base interactions energy: -552.081 where: short stacking energy: -227.741 Base-Backbone interact. energy: -1.996 local terms energy: -251.859277 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -176.400 (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: 120 Temperature: 1.100000 Total energy: -970.802249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.802249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.202249 (E_RNA) where: Base-Base interactions energy: -553.066 where: short stacking energy: -226.351 Base-Backbone interact. energy: 0.756 local terms energy: -243.892512 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -943.869578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.869578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.869578 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -214.900 Base-Backbone interact. energy: -0.306 local terms energy: -227.082638 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: -180.000 (S_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: 120 Temperature: 1.200000 Total energy: -941.320878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.320878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.920878 (E_RNA) where: Base-Base interactions energy: -537.405 where: short stacking energy: -220.270 Base-Backbone interact. energy: -1.858 local terms energy: -225.657633 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: -176.400 (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: 120 Temperature: 1.250000 Total energy: -943.689531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.689531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.689531 (E_RNA) where: Base-Base interactions energy: -551.123 where: short stacking energy: -228.107 Base-Backbone interact. energy: 2.094 local terms energy: -214.661181 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -898.760609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.760609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.560609 (E_RNA) where: Base-Base interactions energy: -521.786 where: short stacking energy: -220.189 Base-Backbone interact. energy: -0.722 local terms energy: -198.052691 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: -178.200 (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: 120 Temperature: 1.350000 Total energy: -902.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.562787 (E_RNA) where: Base-Base interactions energy: -495.586 where: short stacking energy: -208.239 Base-Backbone interact. energy: -0.131 local terms energy: -230.846126 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: -176.400 (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: 121 Temperature: 0.900000 Total energy: -1051.913087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.913087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.713087 (E_RNA) where: Base-Base interactions energy: -600.658 where: short stacking energy: -245.986 Base-Backbone interact. energy: -1.743 local terms energy: -271.311797 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: -178.200 (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: 121 Temperature: 0.950000 Total energy: -1030.467016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.467016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.267016 (E_RNA) where: Base-Base interactions energy: -598.142 where: short stacking energy: -246.223 Base-Backbone interact. energy: 1.150 local terms energy: -255.274810 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: -178.200 (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: 121 Temperature: 1.000000 Total energy: -1006.636130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.636130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.236130 (E_RNA) where: Base-Base interactions energy: -573.978 where: short stacking energy: -248.327 Base-Backbone interact. energy: -0.742 local terms energy: -255.515481 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: -176.400 (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: 121 Temperature: 1.050000 Total energy: -973.136785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.136785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.736785 (E_RNA) where: Base-Base interactions energy: -542.110 where: short stacking energy: -232.422 Base-Backbone interact. energy: -0.339 local terms energy: -254.287520 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -968.241352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.241352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.241352 (E_RNA) where: Base-Base interactions energy: -563.632 where: short stacking energy: -233.352 Base-Backbone interact. energy: -1.345 local terms energy: -223.265274 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -944.862741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.862741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.062741 (E_RNA) where: Base-Base interactions energy: -531.925 where: short stacking energy: -216.430 Base-Backbone interact. energy: -0.238 local terms energy: -239.899499 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: -172.800 (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: 121 Temperature: 1.200000 Total energy: -934.028415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.028415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.028415 (E_RNA) where: Base-Base interactions energy: -525.167 where: short stacking energy: -212.594 Base-Backbone interact. energy: -1.013 local terms energy: -227.848710 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: -180.000 (S_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: -908.780040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.780040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.580040 (E_RNA) where: Base-Base interactions energy: -509.006 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.589 local terms energy: -220.984122 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: -178.200 (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: 121 Temperature: 1.300000 Total energy: -895.804760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.804760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.404760 (E_RNA) where: Base-Base interactions energy: -502.915 where: short stacking energy: -203.523 Base-Backbone interact. energy: 2.409 local terms energy: -218.899252 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -901.675242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.675242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.275242 (E_RNA) where: Base-Base interactions energy: -526.346 where: short stacking energy: -203.281 Base-Backbone interact. energy: -0.325 local terms energy: -198.605057 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: -176.400 (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: 122 Temperature: 0.900000 Total energy: -1062.681573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.681573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.681573 (E_RNA) where: Base-Base interactions energy: -601.458 where: short stacking energy: -259.810 Base-Backbone interact. energy: -1.270 local terms energy: -279.953235 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -77.909 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1027.103220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.103220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.703220 (E_RNA) where: Base-Base interactions energy: -592.090 where: short stacking energy: -242.814 Base-Backbone interact. energy: 2.003 local terms energy: -260.616503 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: -176.400 (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: 122 Temperature: 1.000000 Total energy: -1024.010294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.010294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.810294 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -251.667 Base-Backbone interact. energy: -0.894 local terms energy: -267.241350 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: -178.200 (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: 122 Temperature: 1.050000 Total energy: -994.431434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.431434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.231434 (E_RNA) where: Base-Base interactions energy: -565.218 where: short stacking energy: -240.497 Base-Backbone interact. energy: 1.017 local terms energy: -252.030844 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: -178.200 (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: 122 Temperature: 1.100000 Total energy: -950.285191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.285191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.885191 (E_RNA) where: Base-Base interactions energy: -535.804 where: short stacking energy: -221.131 Base-Backbone interact. energy: -1.992 local terms energy: -236.089306 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -951.530338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.530338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.330338 (E_RNA) where: Base-Base interactions energy: -547.739 where: short stacking energy: -227.090 Base-Backbone interact. energy: -0.967 local terms energy: -224.624505 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: -178.200 (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: 122 Temperature: 1.200000 Total energy: -916.606947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.606947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.406947 (E_RNA) where: Base-Base interactions energy: -512.306 where: short stacking energy: -205.147 Base-Backbone interact. energy: -1.413 local terms energy: -224.687322 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: -178.200 (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: 122 Temperature: 1.250000 Total energy: -914.708484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.708484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.908484 (E_RNA) where: Base-Base interactions energy: -523.276 where: short stacking energy: -216.325 Base-Backbone interact. energy: 2.284 local terms energy: -220.916136 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: -172.800 (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: 122 Temperature: 1.300000 Total energy: -900.011720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.811720 (E_RNA) where: Base-Base interactions energy: -510.627 where: short stacking energy: -208.666 Base-Backbone interact. energy: -0.518 local terms energy: -210.666458 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: -178.200 (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: 122 Temperature: 1.350000 Total energy: -876.298426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.298426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.298426 (E_RNA) where: Base-Base interactions energy: -485.381 where: short stacking energy: -193.238 Base-Backbone interact. energy: -0.203 local terms energy: -219.714246 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: -171.000 (S_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: 123 Temperature: 0.900000 Total energy: -1051.219516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.219516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.219516 (E_RNA) where: Base-Base interactions energy: -605.339 where: short stacking energy: -261.993 Base-Backbone interact. energy: -0.299 local terms energy: -265.581356 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -70.458 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1028.730232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.730232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.530232 (E_RNA) where: Base-Base interactions energy: -590.152 where: short stacking energy: -254.814 Base-Backbone interact. energy: -0.314 local terms energy: -260.064092 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: -178.200 (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: 123 Temperature: 1.000000 Total energy: -1025.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.638772 (E_RNA) where: Base-Base interactions energy: -588.262 where: short stacking energy: -247.497 Base-Backbone interact. energy: 0.842 local terms energy: -260.219052 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: -178.200 (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: 123 Temperature: 1.050000 Total energy: -998.474841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.474841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.274841 (E_RNA) where: Base-Base interactions energy: -571.044 where: short stacking energy: -227.082 Base-Backbone interact. energy: -1.197 local terms energy: -248.034262 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: -178.200 (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: 123 Temperature: 1.100000 Total energy: -963.600102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.600102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.200102 (E_RNA) where: Base-Base interactions energy: -549.637 where: short stacking energy: -228.436 Base-Backbone interact. energy: -0.755 local terms energy: -236.808769 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: -176.400 (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: 123 Temperature: 1.150000 Total energy: -943.125646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.125646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.125646 (E_RNA) where: Base-Base interactions energy: -536.608 where: short stacking energy: -210.341 Base-Backbone interact. energy: 0.000 local terms energy: -226.517696 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: -180.000 (S_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: -928.030113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.030113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.630113 (E_RNA) where: Base-Base interactions energy: -525.147 where: short stacking energy: -212.756 Base-Backbone interact. energy: -1.996 local terms energy: -224.487295 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: -176.400 (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: 123 Temperature: 1.250000 Total energy: -916.149384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.149384 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -213.093 Base-Backbone interact. energy: 0.916 local terms energy: -216.370633 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -906.587738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.587738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.987738 (E_RNA) where: Base-Base interactions energy: -508.182 where: short stacking energy: -193.046 Base-Backbone interact. energy: -1.056 local terms energy: -222.750375 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -870.114790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.114790 (E_RNA) where: Base-Base interactions energy: -507.983 where: short stacking energy: -196.420 Base-Backbone interact. energy: -1.194 local terms energy: -189.937717 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: -171.000 (S_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: 124 Temperature: 0.900000 Total energy: -1046.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.006639 (E_RNA) where: Base-Base interactions energy: -591.328 where: short stacking energy: -258.972 Base-Backbone interact. energy: -1.002 local terms energy: -277.676235 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: -176.400 (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: 124 Temperature: 0.950000 Total energy: -1028.571618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.571618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.571618 (E_RNA) where: Base-Base interactions energy: -577.427 where: short stacking energy: -245.768 Base-Backbone interact. energy: -1.911 local terms energy: -269.233807 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1012.475050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.475050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.875050 (E_RNA) where: Base-Base interactions energy: -579.207 where: short stacking energy: -252.205 Base-Backbone interact. energy: -0.657 local terms energy: -258.010823 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: -174.600 (S_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: 124 Temperature: 1.050000 Total energy: -993.035138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.035138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.035138 (E_RNA) where: Base-Base interactions energy: -557.488 where: short stacking energy: -228.462 Base-Backbone interact. energy: -1.849 local terms energy: -253.697498 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: -180.000 (S_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: 124 Temperature: 1.100000 Total energy: -956.462770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.462770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.262770 (E_RNA) where: Base-Base interactions energy: -543.174 where: short stacking energy: -229.033 Base-Backbone interact. energy: -1.817 local terms energy: -233.271550 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: -178.200 (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: 124 Temperature: 1.150000 Total energy: -955.672188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.672188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.672188 (E_RNA) where: Base-Base interactions energy: -555.468 where: short stacking energy: -218.465 Base-Backbone interact. energy: 3.118 local terms energy: -232.321875 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -948.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.076132 (E_RNA) where: Base-Base interactions energy: -554.694 where: short stacking energy: -244.541 Base-Backbone interact. energy: -1.152 local terms energy: -216.230685 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: -176.400 (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: 124 Temperature: 1.250000 Total energy: -909.339072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.339072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.339072 (E_RNA) where: Base-Base interactions energy: -508.564 where: short stacking energy: -201.447 Base-Backbone interact. energy: -0.324 local terms energy: -229.451055 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -881.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.399763 (E_RNA) where: Base-Base interactions energy: -504.947 where: short stacking energy: -205.966 Base-Backbone interact. energy: 0.484 local terms energy: -200.937165 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: -176.400 (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: 124 Temperature: 1.350000 Total energy: -887.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.855576 (E_RNA) where: Base-Base interactions energy: -497.034 where: short stacking energy: -193.500 Base-Backbone interact. energy: -2.407 local terms energy: -208.415036 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: -180.000 (S_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: 125 Temperature: 0.900000 Total energy: -1046.358447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.358447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.358447 (E_RNA) where: Base-Base interactions energy: -596.383 where: short stacking energy: -254.997 Base-Backbone interact. energy: -1.192 local terms energy: -268.783738 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -71.267 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1040.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.946669 (E_RNA) where: Base-Base interactions energy: -599.830 where: short stacking energy: -247.183 Base-Backbone interact. energy: 2.259 local terms energy: -263.375744 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1003.519125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.519125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.319125 (E_RNA) where: Base-Base interactions energy: -567.491 where: short stacking energy: -239.608 Base-Backbone interact. energy: -0.922 local terms energy: -256.905965 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -178.200 (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: 125 Temperature: 1.050000 Total energy: -980.162718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.162718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.962718 (E_RNA) where: Base-Base interactions energy: -555.582 where: short stacking energy: -232.446 Base-Backbone interact. energy: -0.843 local terms energy: -245.538014 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: -178.200 (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: 125 Temperature: 1.100000 Total energy: -971.020569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.020569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.820569 (E_RNA) where: Base-Base interactions energy: -548.749 where: short stacking energy: -231.299 Base-Backbone interact. energy: 0.352 local terms energy: -244.423975 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: -178.200 (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: 125 Temperature: 1.150000 Total energy: -968.118836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.118836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.918836 (E_RNA) where: Base-Base interactions energy: -549.641 where: short stacking energy: -229.432 Base-Backbone interact. energy: -2.717 local terms energy: -237.559957 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: -178.200 (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: 125 Temperature: 1.200000 Total energy: -940.662347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.662347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.862347 (E_RNA) where: Base-Base interactions energy: -534.396 where: short stacking energy: -211.748 Base-Backbone interact. energy: -2.065 local terms energy: -231.401903 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: -172.800 (S_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: 125 Temperature: 1.250000 Total energy: -920.985902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.985902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.985902 (E_RNA) where: Base-Base interactions energy: -520.937 where: short stacking energy: -202.744 Base-Backbone interact. energy: -0.999 local terms energy: -219.050315 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -889.359087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.359087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.359087 (E_RNA) where: Base-Base interactions energy: -505.772 where: short stacking energy: -200.927 Base-Backbone interact. energy: 3.668 local terms energy: -216.255381 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: -171.000 (S_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: 125 Temperature: 1.350000 Total energy: -901.585171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.585171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.985171 (E_RNA) where: Base-Base interactions energy: -504.146 where: short stacking energy: -191.615 Base-Backbone interact. energy: -1.175 local terms energy: -221.664393 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1039.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.846581 (E_RNA) where: Base-Base interactions energy: -587.084 where: short stacking energy: -253.729 Base-Backbone interact. energy: -0.698 local terms energy: -273.064440 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: -178.200 (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: 126 Temperature: 0.950000 Total energy: -1017.271001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.271001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.271001 (E_RNA) where: Base-Base interactions energy: -571.817 where: short stacking energy: -237.193 Base-Backbone interact. energy: -0.275 local terms energy: -265.178947 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1004.048886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.048886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.848886 (E_RNA) where: Base-Base interactions energy: -581.516 where: short stacking energy: -241.669 Base-Backbone interact. energy: -1.942 local terms energy: -251.391025 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: -169.200 (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: 126 Temperature: 1.050000 Total energy: -996.689968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.689968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.489968 (E_RNA) where: Base-Base interactions energy: -573.201 where: short stacking energy: -226.316 Base-Backbone interact. energy: -1.538 local terms energy: -243.750828 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: -178.200 (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: 126 Temperature: 1.100000 Total energy: -977.502960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.502960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.502960 (E_RNA) where: Base-Base interactions energy: -561.537 where: short stacking energy: -235.299 Base-Backbone interact. energy: 0.529 local terms energy: -236.494736 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: -180.000 (S_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: 126 Temperature: 1.150000 Total energy: -955.993704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.993704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.593704 (E_RNA) where: Base-Base interactions energy: -542.695 where: short stacking energy: -234.113 Base-Backbone interact. energy: 0.816 local terms energy: -237.714749 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: -176.400 (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: 126 Temperature: 1.200000 Total energy: -963.232467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.232467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.032467 (E_RNA) where: Base-Base interactions energy: -546.964 where: short stacking energy: -240.671 Base-Backbone interact. energy: -1.735 local terms energy: -236.333773 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -69.672 Dist. restrs. and SS energy: -178.200 (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: 126 Temperature: 1.250000 Total energy: -931.875306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.075306 (E_RNA) where: Base-Base interactions energy: -532.117 where: short stacking energy: -217.593 Base-Backbone interact. energy: -1.993 local terms energy: -224.965391 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: -172.800 (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: 126 Temperature: 1.300000 Total energy: -914.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.226660 (E_RNA) where: Base-Base interactions energy: -511.664 where: short stacking energy: -204.940 Base-Backbone interact. energy: -0.415 local terms energy: -226.146945 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -878.896887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.896887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.896887 (E_RNA) where: Base-Base interactions energy: -503.699 where: short stacking energy: -200.076 Base-Backbone interact. energy: 1.919 local terms energy: -206.116711 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1050.724666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.524666 (E_RNA) where: Base-Base interactions energy: -597.898 where: short stacking energy: -252.509 Base-Backbone interact. energy: -0.709 local terms energy: -273.917523 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: -178.200 (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: 127 Temperature: 0.950000 Total energy: -1024.219444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.219444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.019444 (E_RNA) where: Base-Base interactions energy: -583.722 where: short stacking energy: -248.420 Base-Backbone interact. energy: -2.087 local terms energy: -260.210372 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: -178.200 (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: 127 Temperature: 1.000000 Total energy: -1020.152367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.152367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.352367 (E_RNA) where: Base-Base interactions energy: -586.929 where: short stacking energy: -239.029 Base-Backbone interact. energy: 0.280 local terms energy: -260.703765 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -994.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.304517 (E_RNA) where: Base-Base interactions energy: -561.290 where: short stacking energy: -246.230 Base-Backbone interact. energy: -3.388 local terms energy: -251.627261 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: -178.200 (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: 127 Temperature: 1.100000 Total energy: -970.804962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.804962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.604962 (E_RNA) where: Base-Base interactions energy: -540.464 where: short stacking energy: -215.809 Base-Backbone interact. energy: -2.531 local terms energy: -249.610602 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: -178.200 (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: 127 Temperature: 1.150000 Total energy: -969.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.748787 (E_RNA) where: Base-Base interactions energy: -548.073 where: short stacking energy: -234.371 Base-Backbone interact. energy: -0.791 local terms energy: -242.884276 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: -178.200 (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: 127 Temperature: 1.200000 Total energy: -949.153916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.153916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.953916 (E_RNA) where: Base-Base interactions energy: -545.718 where: short stacking energy: -226.166 Base-Backbone interact. energy: 0.604 local terms energy: -225.839501 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: -178.200 (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: 127 Temperature: 1.250000 Total energy: -934.796590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.796590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.796590 (E_RNA) where: Base-Base interactions energy: -538.054 where: short stacking energy: -211.128 Base-Backbone interact. energy: -1.376 local terms energy: -224.366081 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: -171.000 (S_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: -915.090196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.090196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.090196 (E_RNA) where: Base-Base interactions energy: -522.643 where: short stacking energy: -202.929 Base-Backbone interact. energy: 0.724 local terms energy: -222.170408 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: -171.000 (S_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: 127 Temperature: 1.350000 Total energy: -880.252346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.252346 (E_RNA) where: Base-Base interactions energy: -499.173 where: short stacking energy: -204.002 Base-Backbone interact. energy: -1.240 local terms energy: -208.838996 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: -171.000 (S_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: 128 Temperature: 0.900000 Total energy: -1048.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.857606 (E_RNA) where: Base-Base interactions energy: -597.002 where: short stacking energy: -250.163 Base-Backbone interact. energy: 1.311 local terms energy: -273.166531 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1039.128455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.128455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.128455 (E_RNA) where: Base-Base interactions energy: -593.245 where: short stacking energy: -255.648 Base-Backbone interact. energy: -2.075 local terms energy: -263.808364 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1016.787328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.787328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.787328 (E_RNA) where: Base-Base interactions energy: -583.676 where: short stacking energy: -258.021 Base-Backbone interact. energy: 0.665 local terms energy: -262.776493 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -994.867115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.867115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.867115 (E_RNA) where: Base-Base interactions energy: -560.908 where: short stacking energy: -226.599 Base-Backbone interact. energy: -1.398 local terms energy: -252.561420 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: -180.000 (S_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: 128 Temperature: 1.100000 Total energy: -986.559517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.559517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.159517 (E_RNA) where: Base-Base interactions energy: -562.383 where: short stacking energy: -236.050 Base-Backbone interact. energy: -0.380 local terms energy: -247.396019 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: -176.400 (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: 128 Temperature: 1.150000 Total energy: -968.122444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.122444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.122444 (E_RNA) where: Base-Base interactions energy: -558.878 where: short stacking energy: -235.332 Base-Backbone interact. energy: -0.681 local terms energy: -228.563931 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -942.055583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.055583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.255583 (E_RNA) where: Base-Base interactions energy: -538.605 where: short stacking energy: -213.243 Base-Backbone interact. energy: -0.576 local terms energy: -230.074664 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: -172.800 (S_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: 128 Temperature: 1.250000 Total energy: -912.371205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.371205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.971205 (E_RNA) where: Base-Base interactions energy: -507.476 where: short stacking energy: -205.742 Base-Backbone interact. energy: 0.271 local terms energy: -228.766427 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: -176.400 (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: 128 Temperature: 1.300000 Total energy: -903.898175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.898175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.498175 (E_RNA) where: Base-Base interactions energy: -496.581 where: short stacking energy: -201.666 Base-Backbone interact. energy: -0.559 local terms energy: -230.358224 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: -176.400 (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: 128 Temperature: 1.350000 Total energy: -887.764206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.764206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.164206 (E_RNA) where: Base-Base interactions energy: -507.558 where: short stacking energy: -205.662 Base-Backbone interact. energy: -0.582 local terms energy: -205.025070 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: -174.600 (S_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: 129 Temperature: 0.900000 Total energy: -1027.768307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.768307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.568307 (E_RNA) where: Base-Base interactions energy: -569.655 where: short stacking energy: -239.865 Base-Backbone interact. energy: -1.169 local terms energy: -278.744295 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -178.200 (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: 129 Temperature: 0.950000 Total energy: -1016.273377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.273377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.073377 (E_RNA) where: Base-Base interactions energy: -566.934 where: short stacking energy: -238.839 Base-Backbone interact. energy: -0.952 local terms energy: -270.187723 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -74.930 Dist. restrs. and SS energy: -178.200 (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: 129 Temperature: 1.000000 Total energy: -1026.007309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.007309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.807309 (E_RNA) where: Base-Base interactions energy: -580.451 where: short stacking energy: -251.815 Base-Backbone interact. energy: -0.157 local terms energy: -267.198930 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: -178.200 (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: 129 Temperature: 1.050000 Total energy: -990.237326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.237326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.837326 (E_RNA) where: Base-Base interactions energy: -576.805 where: short stacking energy: -238.921 Base-Backbone interact. energy: -0.571 local terms energy: -236.461201 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: -176.400 (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: 129 Temperature: 1.100000 Total energy: -981.153434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.153434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.953434 (E_RNA) where: Base-Base interactions energy: -552.407 where: short stacking energy: -228.882 Base-Backbone interact. energy: -0.179 local terms energy: -250.367459 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: -178.200 (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: 129 Temperature: 1.150000 Total energy: -968.596021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.596021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.396021 (E_RNA) where: Base-Base interactions energy: -541.039 where: short stacking energy: -220.035 Base-Backbone interact. energy: -0.585 local terms energy: -248.771936 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: -178.200 (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: 129 Temperature: 1.200000 Total energy: -929.259292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.259292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.859292 (E_RNA) where: Base-Base interactions energy: -512.707 where: short stacking energy: -197.960 Base-Backbone interact. energy: -1.333 local terms energy: -238.819490 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -59.704 Dist. restrs. and SS energy: -176.400 (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: 129 Temperature: 1.250000 Total energy: -912.678367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.478367 (E_RNA) where: Base-Base interactions energy: -522.868 where: short stacking energy: -210.814 Base-Backbone interact. energy: 1.118 local terms energy: -221.728556 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: -169.200 (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: 129 Temperature: 1.300000 Total energy: -898.364845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.364845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.364845 (E_RNA) where: Base-Base interactions energy: -510.113 where: short stacking energy: -203.134 Base-Backbone interact. energy: -0.834 local terms energy: -216.417608 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -53.131 Dist. restrs. and SS energy: -171.000 (S_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: -910.308611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.308611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.108611 (E_RNA) where: Base-Base interactions energy: -525.412 where: short stacking energy: -202.658 Base-Backbone interact. energy: -1.068 local terms energy: -205.628354 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: -178.200 (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: 130 Temperature: 0.900000 Total energy: -1050.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.601076 (E_RNA) where: Base-Base interactions energy: -591.523 where: short stacking energy: -256.622 Base-Backbone interact. energy: -0.818 local terms energy: -280.260243 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: -178.200 (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: 130 Temperature: 0.950000 Total energy: -1029.069285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.069285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.669285 (E_RNA) where: Base-Base interactions energy: -582.170 where: short stacking energy: -243.742 Base-Backbone interact. energy: -1.030 local terms energy: -269.469379 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: -176.400 (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: 130 Temperature: 1.000000 Total energy: -1016.258924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.258924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.058924 (E_RNA) where: Base-Base interactions energy: -563.907 where: short stacking energy: -234.482 Base-Backbone interact. energy: -1.620 local terms energy: -272.531729 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: -178.200 (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: 130 Temperature: 1.050000 Total energy: -1003.178426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.178426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.178426 (E_RNA) where: Base-Base interactions energy: -564.630 where: short stacking energy: -229.643 Base-Backbone interact. energy: -1.907 local terms energy: -256.641316 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -972.336363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.336363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.736363 (E_RNA) where: Base-Base interactions energy: -551.345 where: short stacking energy: -220.256 Base-Backbone interact. energy: -0.964 local terms energy: -245.427214 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -982.186369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.186369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.186369 (E_RNA) where: Base-Base interactions energy: -559.669 where: short stacking energy: -251.699 Base-Backbone interact. energy: -2.769 local terms energy: -248.748008 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: -171.000 (S_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: 130 Temperature: 1.200000 Total energy: -936.440139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.440139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.440139 (E_RNA) where: Base-Base interactions energy: -543.013 where: short stacking energy: -218.926 Base-Backbone interact. energy: 0.743 local terms energy: -214.169758 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: -180.000 (S_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: 130 Temperature: 1.250000 Total energy: -926.682313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.682313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.482313 (E_RNA) where: Base-Base interactions energy: -542.969 where: short stacking energy: -205.675 Base-Backbone interact. energy: -1.410 local terms energy: -204.103318 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: -178.200 (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: 130 Temperature: 1.300000 Total energy: -925.465833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.465833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.465833 (E_RNA) where: Base-Base interactions energy: -514.675 where: short stacking energy: -212.178 Base-Backbone interact. energy: -0.950 local terms energy: -229.840217 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -886.012583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.012583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.812583 (E_RNA) where: Base-Base interactions energy: -499.809 where: short stacking energy: -198.238 Base-Backbone interact. energy: 4.131 local terms energy: -212.134859 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: -178.200 (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: 131 Temperature: 0.900000 Total energy: -1034.076147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.076147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.076147 (E_RNA) where: Base-Base interactions energy: -585.576 where: short stacking energy: -250.699 Base-Backbone interact. energy: -0.071 local terms energy: -268.429192 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1058.863468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.863468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.863468 (E_RNA) where: Base-Base interactions energy: -617.293 where: short stacking energy: -258.162 Base-Backbone interact. energy: -0.408 local terms energy: -261.161629 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -72.666 Dist. restrs. and SS energy: -180.000 (S_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: 131 Temperature: 1.000000 Total energy: -1017.330722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.330722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.130722 (E_RNA) where: Base-Base interactions energy: -574.798 where: short stacking energy: -231.449 Base-Backbone interact. energy: -1.322 local terms energy: -263.010656 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: -178.200 (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: 131 Temperature: 1.050000 Total energy: -1006.896003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.896003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.696003 (E_RNA) where: Base-Base interactions energy: -581.084 where: short stacking energy: -252.177 Base-Backbone interact. energy: -2.261 local terms energy: -245.350491 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: -178.200 (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: 131 Temperature: 1.100000 Total energy: -976.190982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.190982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.990982 (E_RNA) where: Base-Base interactions energy: -545.602 where: short stacking energy: -221.262 Base-Backbone interact. energy: -0.561 local terms energy: -251.828126 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: -178.200 (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: 131 Temperature: 1.150000 Total energy: -982.025369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.025369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.825369 (E_RNA) where: Base-Base interactions energy: -567.087 where: short stacking energy: -219.488 Base-Backbone interact. energy: -1.612 local terms energy: -235.126469 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: -178.200 (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: 131 Temperature: 1.200000 Total energy: -925.368908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.368908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.568908 (E_RNA) where: Base-Base interactions energy: -512.988 where: short stacking energy: -213.039 Base-Backbone interact. energy: -3.230 local terms energy: -236.350216 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: -172.800 (S_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: 131 Temperature: 1.250000 Total energy: -930.274451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.274451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.474451 (E_RNA) where: Base-Base interactions energy: -520.095 where: short stacking energy: -216.036 Base-Backbone interact. energy: 1.283 local terms energy: -238.662797 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -172.800 (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: 131 Temperature: 1.300000 Total energy: -910.084885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.084885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.684885 (E_RNA) where: Base-Base interactions energy: -515.822 where: short stacking energy: -201.007 Base-Backbone interact. energy: 0.113 local terms energy: -217.975729 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: -176.400 (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: 131 Temperature: 1.350000 Total energy: -866.512473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.112473 (E_RNA) where: Base-Base interactions energy: -486.518 where: short stacking energy: -196.209 Base-Backbone interact. energy: -0.276 local terms energy: -203.318883 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1051.598056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.598056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.598056 (E_RNA) where: Base-Base interactions energy: -598.726 where: short stacking energy: -253.089 Base-Backbone interact. energy: -1.404 local terms energy: -271.468663 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1014.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.824666 (E_RNA) where: Base-Base interactions energy: -575.999 where: short stacking energy: -242.882 Base-Backbone interact. energy: -2.885 local terms energy: -255.940061 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1002.902935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.902935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.702935 (E_RNA) where: Base-Base interactions energy: -570.133 where: short stacking energy: -225.040 Base-Backbone interact. energy: -1.159 local terms energy: -253.410930 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: -178.200 (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: 132 Temperature: 1.050000 Total energy: -975.305662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.305662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.105662 (E_RNA) where: Base-Base interactions energy: -554.743 where: short stacking energy: -228.146 Base-Backbone interact. energy: -2.171 local terms energy: -240.191634 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: -178.200 (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: 132 Temperature: 1.100000 Total energy: -984.358424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.358424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.958424 (E_RNA) where: Base-Base interactions energy: -572.414 where: short stacking energy: -231.222 Base-Backbone interact. energy: -0.308 local terms energy: -235.236271 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -176.400 (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: 132 Temperature: 1.150000 Total energy: -947.692583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.692583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.692583 (E_RNA) where: Base-Base interactions energy: -529.175 where: short stacking energy: -219.687 Base-Backbone interact. energy: -1.584 local terms energy: -236.933146 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: -180.000 (S_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: -972.049089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.049089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.049089 (E_RNA) where: Base-Base interactions energy: -551.845 where: short stacking energy: -233.116 Base-Backbone interact. energy: -1.045 local terms energy: -239.159675 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -918.531679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.531679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.931679 (E_RNA) where: Base-Base interactions energy: -516.424 where: short stacking energy: -209.024 Base-Backbone interact. energy: -1.772 local terms energy: -225.735452 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -908.369275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.369275 (E_RNA) where: Base-Base interactions energy: -511.379 where: short stacking energy: -210.245 Base-Backbone interact. energy: -0.863 local terms energy: -216.127993 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: -180.000 (S_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: 132 Temperature: 1.350000 Total energy: -902.629450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.629450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.229450 (E_RNA) where: Base-Base interactions energy: -504.692 where: short stacking energy: -196.369 Base-Backbone interact. energy: -0.201 local terms energy: -221.336049 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1053.107667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.107667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.107667 (E_RNA) where: Base-Base interactions energy: -595.978 where: short stacking energy: -256.208 Base-Backbone interact. energy: -0.039 local terms energy: -277.091174 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1013.971725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.971725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.971725 (E_RNA) where: Base-Base interactions energy: -587.323 where: short stacking energy: -246.591 Base-Backbone interact. energy: -0.469 local terms energy: -246.180034 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1023.630086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.630086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.430086 (E_RNA) where: Base-Base interactions energy: -586.527 where: short stacking energy: -247.753 Base-Backbone interact. energy: -1.292 local terms energy: -257.611960 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: -178.200 (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: 133 Temperature: 1.050000 Total energy: -991.073498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.673498 (E_RNA) where: Base-Base interactions energy: -559.627 where: short stacking energy: -235.082 Base-Backbone interact. energy: -1.407 local terms energy: -253.639424 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -176.400 (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: 133 Temperature: 1.100000 Total energy: -963.801747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.801747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.401747 (E_RNA) where: Base-Base interactions energy: -549.408 where: short stacking energy: -237.732 Base-Backbone interact. energy: 0.221 local terms energy: -238.215167 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: -176.400 (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: 133 Temperature: 1.150000 Total energy: -964.110356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.110356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.310356 (E_RNA) where: Base-Base interactions energy: -541.851 where: short stacking energy: -221.049 Base-Backbone interact. energy: 1.112 local terms energy: -250.571339 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -172.800 (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: 133 Temperature: 1.200000 Total energy: -970.541863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.541863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.141863 (E_RNA) where: Base-Base interactions energy: -562.055 where: short stacking energy: -234.631 Base-Backbone interact. energy: -1.766 local terms energy: -230.320291 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: -176.400 (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: 133 Temperature: 1.250000 Total energy: -921.038482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.038482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.838482 (E_RNA) where: Base-Base interactions energy: -520.797 where: short stacking energy: -203.580 Base-Backbone interact. energy: -0.883 local terms energy: -221.158205 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: -178.200 (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: 133 Temperature: 1.300000 Total energy: -908.744498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.744498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.344498 (E_RNA) where: Base-Base interactions energy: -516.117 where: short stacking energy: -205.254 Base-Backbone interact. energy: -0.467 local terms energy: -215.760387 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: -176.400 (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: 133 Temperature: 1.350000 Total energy: -888.926109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.726109 (E_RNA) where: Base-Base interactions energy: -512.067 where: short stacking energy: -201.372 Base-Backbone interact. energy: -0.930 local terms energy: -197.729283 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: -178.200 (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: 134 Temperature: 0.900000 Total energy: -1038.662761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.662761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.662761 (E_RNA) where: Base-Base interactions energy: -581.647 where: short stacking energy: -248.061 Base-Backbone interact. energy: 1.359 local terms energy: -278.375278 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1039.282908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.282908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.882908 (E_RNA) where: Base-Base interactions energy: -598.665 where: short stacking energy: -247.352 Base-Backbone interact. energy: -2.368 local terms energy: -261.849597 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: -176.400 (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: 134 Temperature: 1.000000 Total energy: -1015.050692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.050692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.050692 (E_RNA) where: Base-Base interactions energy: -582.449 where: short stacking energy: -262.690 Base-Backbone interact. energy: -1.672 local terms energy: -250.929977 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -982.112821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.112821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.512821 (E_RNA) where: Base-Base interactions energy: -569.120 where: short stacking energy: -231.761 Base-Backbone interact. energy: -1.563 local terms energy: -236.829803 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: -174.600 (S_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: 134 Temperature: 1.100000 Total energy: -965.170703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.170703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.770703 (E_RNA) where: Base-Base interactions energy: -538.695 where: short stacking energy: -212.235 Base-Backbone interact. energy: -0.250 local terms energy: -249.826044 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: -176.400 (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: 134 Temperature: 1.150000 Total energy: -953.187576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.187576 (E_RNA) where: Base-Base interactions energy: -528.992 where: short stacking energy: -213.780 Base-Backbone interact. energy: -0.711 local terms energy: -243.484242 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -943.038159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.038159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.438159 (E_RNA) where: Base-Base interactions energy: -544.486 where: short stacking energy: -223.608 Base-Backbone interact. energy: -0.886 local terms energy: -223.065675 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -910.727622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.727622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.527622 (E_RNA) where: Base-Base interactions energy: -512.066 where: short stacking energy: -202.708 Base-Backbone interact. energy: 0.951 local terms energy: -221.412544 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: -178.200 (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: 134 Temperature: 1.300000 Total energy: -884.160108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.160108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.560108 (E_RNA) where: Base-Base interactions energy: -510.981 where: short stacking energy: -198.837 Base-Backbone interact. energy: -0.736 local terms energy: -197.842723 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -889.858420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.058420 (E_RNA) where: Base-Base interactions energy: -495.885 where: short stacking energy: -206.134 Base-Backbone interact. energy: 0.747 local terms energy: -221.919903 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -172.800 (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: 135 Temperature: 0.900000 Total energy: -1043.138934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.138934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.938934 (E_RNA) where: Base-Base interactions energy: -593.801 where: short stacking energy: -256.229 Base-Backbone interact. energy: -2.615 local terms energy: -268.523472 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: -178.200 (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: 135 Temperature: 0.950000 Total energy: -1060.663620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.663620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.663620 (E_RNA) where: Base-Base interactions energy: -614.498 where: short stacking energy: -250.396 Base-Backbone interact. energy: -2.116 local terms energy: -264.049579 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: -180.000 (S_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: 135 Temperature: 1.000000 Total energy: -1006.857353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.857353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.857353 (E_RNA) where: Base-Base interactions energy: -569.961 where: short stacking energy: -243.857 Base-Backbone interact. energy: -0.970 local terms energy: -255.926247 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -988.141566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.141566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.741566 (E_RNA) where: Base-Base interactions energy: -554.756 where: short stacking energy: -239.040 Base-Backbone interact. energy: -0.358 local terms energy: -256.627959 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: -176.400 (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: 135 Temperature: 1.100000 Total energy: -971.101317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.101317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.901317 (E_RNA) where: Base-Base interactions energy: -550.697 where: short stacking energy: -227.804 Base-Backbone interact. energy: 1.912 local terms energy: -244.115651 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: -178.200 (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: 135 Temperature: 1.150000 Total energy: -968.543088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.543088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.543088 (E_RNA) where: Base-Base interactions energy: -548.112 where: short stacking energy: -225.152 Base-Backbone interact. energy: -1.118 local terms energy: -239.313777 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: -180.000 (S_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: 135 Temperature: 1.200000 Total energy: -935.770495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.770495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.370495 (E_RNA) where: Base-Base interactions energy: -533.954 where: short stacking energy: -218.268 Base-Backbone interact. energy: -1.518 local terms energy: -232.897975 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: -167.400 (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: 135 Temperature: 1.250000 Total energy: -895.652551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.652551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.252551 (E_RNA) where: Base-Base interactions energy: -496.625 where: short stacking energy: -191.469 Base-Backbone interact. energy: -0.187 local terms energy: -222.440639 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: -176.400 (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: 135 Temperature: 1.300000 Total energy: -879.941662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.941662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.541662 (E_RNA) where: Base-Base interactions energy: -501.894 where: short stacking energy: -210.101 Base-Backbone interact. energy: -0.661 local terms energy: -200.986951 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: -176.400 (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: 135 Temperature: 1.350000 Total energy: -921.282964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.282964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.682964 (E_RNA) where: Base-Base interactions energy: -535.113 where: short stacking energy: -215.952 Base-Backbone interact. energy: 3.408 local terms energy: -214.978332 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1069.967597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.967597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.967597 (E_RNA) where: Base-Base interactions energy: -630.672 where: short stacking energy: -255.707 Base-Backbone interact. energy: -1.229 local terms energy: -258.066534 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1019.715945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.715945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.315945 (E_RNA) where: Base-Base interactions energy: -587.845 where: short stacking energy: -248.099 Base-Backbone interact. energy: -3.524 local terms energy: -251.946271 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: -176.400 (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: 136 Temperature: 1.000000 Total energy: -1005.318629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.318629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.918629 (E_RNA) where: Base-Base interactions energy: -575.836 where: short stacking energy: -254.116 Base-Backbone interact. energy: -0.508 local terms energy: -252.574438 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: -176.400 (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: 136 Temperature: 1.050000 Total energy: -973.069090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.069090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.669090 (E_RNA) where: Base-Base interactions energy: -557.568 where: short stacking energy: -225.061 Base-Backbone interact. energy: -0.087 local terms energy: -239.014281 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: -176.400 (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: 136 Temperature: 1.100000 Total energy: -992.813877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.813877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.413877 (E_RNA) where: Base-Base interactions energy: -563.407 where: short stacking energy: -240.416 Base-Backbone interact. energy: -0.144 local terms energy: -252.862811 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -72.551 Dist. restrs. and SS energy: -176.400 (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: 136 Temperature: 1.150000 Total energy: -949.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.756948 (E_RNA) where: Base-Base interactions energy: -531.697 where: short stacking energy: -220.839 Base-Backbone interact. energy: -2.287 local terms energy: -235.772600 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: -180.000 (S_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: 136 Temperature: 1.200000 Total energy: -932.925874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.525874 (E_RNA) where: Base-Base interactions energy: -505.432 where: short stacking energy: -199.714 Base-Backbone interact. energy: -1.023 local terms energy: -250.070069 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: -176.400 (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: 136 Temperature: 1.250000 Total energy: -921.698309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.698309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.698309 (E_RNA) where: Base-Base interactions energy: -524.645 where: short stacking energy: -214.755 Base-Backbone interact. energy: 1.170 local terms energy: -227.223367 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -888.645309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.645309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445309 (E_RNA) where: Base-Base interactions energy: -514.348 where: short stacking energy: -212.800 Base-Backbone interact. energy: 0.473 local terms energy: -205.569931 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: -169.200 (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: 136 Temperature: 1.350000 Total energy: -861.161228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.161228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.361228 (E_RNA) where: Base-Base interactions energy: -502.550 where: short stacking energy: -202.245 Base-Backbone interact. energy: -0.867 local terms energy: -184.943457 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1072.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.150952 (E_RNA) where: Base-Base interactions energy: -618.737 where: short stacking energy: -252.984 Base-Backbone interact. energy: -0.711 local terms energy: -276.703104 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1046.430639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.430639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.030639 (E_RNA) where: Base-Base interactions energy: -606.281 where: short stacking energy: -260.205 Base-Backbone interact. energy: -1.441 local terms energy: -262.308424 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: -176.400 (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: 137 Temperature: 1.000000 Total energy: -1010.687129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.687129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.487129 (E_RNA) where: Base-Base interactions energy: -575.885 where: short stacking energy: -239.494 Base-Backbone interact. energy: -0.162 local terms energy: -256.440723 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: -178.200 (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: 137 Temperature: 1.050000 Total energy: -1011.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.863377 (E_RNA) where: Base-Base interactions energy: -572.088 where: short stacking energy: -238.794 Base-Backbone interact. energy: 0.551 local terms energy: -267.326982 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -975.058633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.058633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.458633 (E_RNA) where: Base-Base interactions energy: -554.842 where: short stacking energy: -233.673 Base-Backbone interact. energy: -1.070 local terms energy: -244.545922 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -948.873812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.873812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.473812 (E_RNA) where: Base-Base interactions energy: -559.250 where: short stacking energy: -235.318 Base-Backbone interact. energy: 1.002 local terms energy: -214.225846 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: -176.400 (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: 137 Temperature: 1.200000 Total energy: -932.023173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.023173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.623173 (E_RNA) where: Base-Base interactions energy: -541.518 where: short stacking energy: -218.659 Base-Backbone interact. energy: -0.410 local terms energy: -213.695206 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: -176.400 (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: 137 Temperature: 1.250000 Total energy: -921.955935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.955935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.755935 (E_RNA) where: Base-Base interactions energy: -528.497 where: short stacking energy: -208.664 Base-Backbone interact. energy: 0.921 local terms energy: -216.180101 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: -178.200 (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: 137 Temperature: 1.300000 Total energy: -920.041465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.041465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.241465 (E_RNA) where: Base-Base interactions energy: -524.319 where: short stacking energy: -216.592 Base-Backbone interact. energy: 0.906 local terms energy: -223.828116 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: -172.800 (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: 137 Temperature: 1.350000 Total energy: -860.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.640189 (E_RNA) where: Base-Base interactions energy: -479.062 where: short stacking energy: -198.343 Base-Backbone interact. energy: -1.223 local terms energy: -203.354835 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1064.974848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.974848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.774848 (E_RNA) where: Base-Base interactions energy: -631.157 where: short stacking energy: -243.138 Base-Backbone interact. energy: -1.365 local terms energy: -254.252986 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -70.982 Dist. restrs. and SS energy: -178.200 (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: 138 Temperature: 0.950000 Total energy: -1025.175429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.175429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.975429 (E_RNA) where: Base-Base interactions energy: -580.900 where: short stacking energy: -239.675 Base-Backbone interact. energy: 0.129 local terms energy: -266.204014 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: -178.200 (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: 138 Temperature: 1.000000 Total energy: -999.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.073539 (E_RNA) where: Base-Base interactions energy: -576.314 where: short stacking energy: -240.575 Base-Backbone interact. energy: -0.132 local terms energy: -244.627398 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: -178.200 (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: 138 Temperature: 1.050000 Total energy: -1026.898504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.898504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.698504 (E_RNA) where: Base-Base interactions energy: -576.758 where: short stacking energy: -245.237 Base-Backbone interact. energy: -1.112 local terms energy: -270.828290 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: -178.200 (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: 138 Temperature: 1.100000 Total energy: -987.450068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.450068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.250068 (E_RNA) where: Base-Base interactions energy: -567.806 where: short stacking energy: -229.162 Base-Backbone interact. energy: -0.408 local terms energy: -241.035639 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: -178.200 (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: 138 Temperature: 1.150000 Total energy: -969.456647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.456647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.256647 (E_RNA) where: Base-Base interactions energy: -550.785 where: short stacking energy: -233.459 Base-Backbone interact. energy: -2.000 local terms energy: -238.471569 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: -178.200 (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: 138 Temperature: 1.200000 Total energy: -960.254436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.254436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.854436 (E_RNA) where: Base-Base interactions energy: -553.099 where: short stacking energy: -223.464 Base-Backbone interact. energy: -1.283 local terms energy: -229.472859 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -176.400 (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: 138 Temperature: 1.250000 Total energy: -903.942174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.942174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.942174 (E_RNA) where: Base-Base interactions energy: -510.525 where: short stacking energy: -201.927 Base-Backbone interact. energy: -2.910 local terms energy: -210.507393 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -927.999190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.999190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.599190 (E_RNA) where: Base-Base interactions energy: -521.166 where: short stacking energy: -199.881 Base-Backbone interact. energy: 2.585 local terms energy: -233.018188 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -176.400 (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: -873.507511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.507511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.307511 (E_RNA) where: Base-Base interactions energy: -477.475 where: short stacking energy: -195.017 Base-Backbone interact. energy: -1.719 local terms energy: -216.113013 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1069.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.551613 (E_RNA) where: Base-Base interactions energy: -621.083 where: short stacking energy: -256.484 Base-Backbone interact. energy: -0.421 local terms energy: -268.046979 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: -180.000 (S_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: 139 Temperature: 0.950000 Total energy: -1022.166082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.166082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.166082 (E_RNA) where: Base-Base interactions energy: -584.569 where: short stacking energy: -251.120 Base-Backbone interact. energy: -0.632 local terms energy: -256.964532 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1044.061575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.061575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.261575 (E_RNA) where: Base-Base interactions energy: -597.597 where: short stacking energy: -244.214 Base-Backbone interact. energy: -0.704 local terms energy: -272.960806 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -999.114821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.114821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.914821 (E_RNA) where: Base-Base interactions energy: -575.206 where: short stacking energy: -232.376 Base-Backbone interact. energy: 1.281 local terms energy: -246.989811 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -66.256 Dist. restrs. and SS energy: -178.200 (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: 139 Temperature: 1.100000 Total energy: -999.532360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.532360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.932360 (E_RNA) where: Base-Base interactions energy: -560.659 where: short stacking energy: -224.258 Base-Backbone interact. energy: -0.970 local terms energy: -263.303953 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -960.105821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.105821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.105821 (E_RNA) where: Base-Base interactions energy: -563.889 where: short stacking energy: -223.758 Base-Backbone interact. energy: 1.995 local terms energy: -218.211991 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -944.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.123838 (E_RNA) where: Base-Base interactions energy: -526.909 where: short stacking energy: -217.741 Base-Backbone interact. energy: -0.787 local terms energy: -238.427881 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: -178.200 (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: 139 Temperature: 1.250000 Total energy: -915.700416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.700416 (E_RNA) where: Base-Base interactions energy: -532.623 where: short stacking energy: -221.552 Base-Backbone interact. energy: -0.579 local terms energy: -202.498150 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -902.423738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.423738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.623738 (E_RNA) where: Base-Base interactions energy: -513.500 where: short stacking energy: -203.739 Base-Backbone interact. energy: -0.692 local terms energy: -215.431783 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: -172.800 (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: -896.062669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.062669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.262669 (E_RNA) where: Base-Base interactions energy: -513.261 where: short stacking energy: -207.361 Base-Backbone interact. energy: -0.666 local terms energy: -209.335573 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1070.922570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.922570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.722570 (E_RNA) where: Base-Base interactions energy: -635.068 where: short stacking energy: -249.611 Base-Backbone interact. energy: 0.901 local terms energy: -258.555424 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: -178.200 (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: 140 Temperature: 0.950000 Total energy: -1018.982754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.982754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.982754 (E_RNA) where: Base-Base interactions energy: -575.928 where: short stacking energy: -243.059 Base-Backbone interact. energy: -1.853 local terms energy: -261.201561 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1005.484723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.484723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.484723 (E_RNA) where: Base-Base interactions energy: -564.168 where: short stacking energy: -235.777 Base-Backbone interact. energy: -0.634 local terms energy: -260.682715 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -992.910710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.910710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.710710 (E_RNA) where: Base-Base interactions energy: -563.151 where: short stacking energy: -244.508 Base-Backbone interact. energy: -0.270 local terms energy: -251.290124 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: -178.200 (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: 140 Temperature: 1.100000 Total energy: -984.129585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.129585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.129585 (E_RNA) where: Base-Base interactions energy: -553.242 where: short stacking energy: -235.118 Base-Backbone interact. energy: -1.123 local terms energy: -249.764647 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -967.341982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.341982 (E_RNA) where: Base-Base interactions energy: -560.453 where: short stacking energy: -221.370 Base-Backbone interact. energy: 3.518 local terms energy: -230.406275 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -62.381 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -944.981130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.981130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.981130 (E_RNA) where: Base-Base interactions energy: -537.341 where: short stacking energy: -222.368 Base-Backbone interact. energy: -0.735 local terms energy: -226.904822 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -930.600809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.600809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.400809 (E_RNA) where: Base-Base interactions energy: -535.511 where: short stacking energy: -211.157 Base-Backbone interact. energy: -0.950 local terms energy: -215.939780 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: -178.200 (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: 140 Temperature: 1.300000 Total energy: -907.020628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.020628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.020628 (E_RNA) where: Base-Base interactions energy: -542.468 where: short stacking energy: -224.959 Base-Backbone interact. energy: 5.664 local terms energy: -190.216197 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -59.101 Dist. restrs. and SS energy: -180.000 (S_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: 140 Temperature: 1.350000 Total energy: -889.412970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.412970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.412970 (E_RNA) where: Base-Base interactions energy: -498.747 where: short stacking energy: -200.011 Base-Backbone interact. energy: 4.638 local terms energy: -224.304176 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1070.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.170967 (E_RNA) where: Base-Base interactions energy: -621.157 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.614 local terms energy: -268.399927 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1024.547722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.547722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.347722 (E_RNA) where: Base-Base interactions energy: -583.694 where: short stacking energy: -250.603 Base-Backbone interact. energy: -0.628 local terms energy: -262.026428 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -178.200 (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: 141 Temperature: 1.000000 Total energy: -1007.964950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.964950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.964950 (E_RNA) where: Base-Base interactions energy: -568.473 where: short stacking energy: -239.708 Base-Backbone interact. energy: -0.877 local terms energy: -258.614447 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -995.413177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.413177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.213177 (E_RNA) where: Base-Base interactions energy: -561.997 where: short stacking energy: -232.497 Base-Backbone interact. energy: 0.070 local terms energy: -255.285359 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: -178.200 (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: 141 Temperature: 1.100000 Total energy: -980.539519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.539519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.339519 (E_RNA) where: Base-Base interactions energy: -551.505 where: short stacking energy: -224.627 Base-Backbone interact. energy: 0.350 local terms energy: -251.183788 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: -178.200 (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: 141 Temperature: 1.150000 Total energy: -961.489229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.489229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.889229 (E_RNA) where: Base-Base interactions energy: -556.534 where: short stacking energy: -225.504 Base-Backbone interact. energy: -1.019 local terms energy: -229.335746 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -935.350271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.350271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.150271 (E_RNA) where: Base-Base interactions energy: -536.841 where: short stacking energy: -213.352 Base-Backbone interact. energy: -1.248 local terms energy: -219.061616 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: -178.200 (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: 141 Temperature: 1.250000 Total energy: -935.501803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.501803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.501803 (E_RNA) where: Base-Base interactions energy: -534.378 where: short stacking energy: -210.621 Base-Backbone interact. energy: -0.805 local terms energy: -220.318615 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: -180.000 (S_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: 141 Temperature: 1.300000 Total energy: -891.734651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.734651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.534651 (E_RNA) where: Base-Base interactions energy: -502.284 where: short stacking energy: -203.834 Base-Backbone interact. energy: -0.033 local terms energy: -211.217035 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: -178.200 (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: 141 Temperature: 1.350000 Total energy: -912.391814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.391814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.791814 (E_RNA) where: Base-Base interactions energy: -526.601 where: short stacking energy: -209.053 Base-Backbone interact. energy: -0.892 local terms energy: -210.298847 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1082.523388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.523388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.523388 (E_RNA) where: Base-Base interactions energy: -632.724 where: short stacking energy: -254.468 Base-Backbone interact. energy: 0.149 local terms energy: -269.948685 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: -180.000 (S_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: 142 Temperature: 0.950000 Total energy: -1017.432266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.432266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.432266 (E_RNA) where: Base-Base interactions energy: -586.611 where: short stacking energy: -249.152 Base-Backbone interact. energy: -0.847 local terms energy: -249.973877 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1014.592944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.592944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.592944 (E_RNA) where: Base-Base interactions energy: -579.142 where: short stacking energy: -249.094 Base-Backbone interact. energy: -0.674 local terms energy: -254.776871 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -67.597 Dist. restrs. and SS energy: -180.000 (S_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: 142 Temperature: 1.050000 Total energy: -987.866822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.866822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.066822 (E_RNA) where: Base-Base interactions energy: -574.768 where: short stacking energy: -233.851 Base-Backbone interact. energy: -2.122 local terms energy: -238.176742 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -959.568976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.568976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.768976 (E_RNA) where: Base-Base interactions energy: -550.888 where: short stacking energy: -226.946 Base-Backbone interact. energy: -1.485 local terms energy: -234.395947 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: -172.800 (S_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: 142 Temperature: 1.150000 Total energy: -954.630527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.630527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.430527 (E_RNA) where: Base-Base interactions energy: -543.107 where: short stacking energy: -220.126 Base-Backbone interact. energy: -0.637 local terms energy: -232.686558 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -63.554 Dist. restrs. and SS energy: -178.200 (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: 142 Temperature: 1.200000 Total energy: -922.677865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.677865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.277865 (E_RNA) where: Base-Base interactions energy: -512.606 where: short stacking energy: -211.553 Base-Backbone interact. energy: -1.021 local terms energy: -232.650091 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: -176.400 (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: 142 Temperature: 1.250000 Total energy: -903.352459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.352459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.352459 (E_RNA) where: Base-Base interactions energy: -523.032 where: short stacking energy: -214.990 Base-Backbone interact. energy: -0.288 local terms energy: -209.032574 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -889.500369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.500369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.300369 (E_RNA) where: Base-Base interactions energy: -489.192 where: short stacking energy: -200.524 Base-Backbone interact. energy: 0.864 local terms energy: -222.973013 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: -178.200 (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: 142 Temperature: 1.350000 Total energy: -879.384720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.384720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.584720 (E_RNA) where: Base-Base interactions energy: -500.346 where: short stacking energy: -196.136 Base-Backbone interact. energy: -1.016 local terms energy: -214.222724 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1083.612164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.612164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.212164 (E_RNA) where: Base-Base interactions energy: -631.975 where: short stacking energy: -248.946 Base-Backbone interact. energy: -0.911 local terms energy: -274.325385 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: -176.400 (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: 143 Temperature: 0.950000 Total energy: -1028.181889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.181889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.981889 (E_RNA) where: Base-Base interactions energy: -590.847 where: short stacking energy: -241.410 Base-Backbone interact. energy: -1.492 local terms energy: -257.642913 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: -178.200 (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: 143 Temperature: 1.000000 Total energy: -1015.506562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.906562 (E_RNA) where: Base-Base interactions energy: -590.091 where: short stacking energy: -233.110 Base-Backbone interact. energy: -1.383 local terms energy: -249.432349 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -978.704228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.704228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.704228 (E_RNA) where: Base-Base interactions energy: -562.435 where: short stacking energy: -238.319 Base-Backbone interact. energy: 0.105 local terms energy: -236.373708 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -180.000 (S_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: 143 Temperature: 1.100000 Total energy: -975.387659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.387659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.387659 (E_RNA) where: Base-Base interactions energy: -556.908 where: short stacking energy: -229.321 Base-Backbone interact. energy: -2.258 local terms energy: -236.222029 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -941.612104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.012104 (E_RNA) where: Base-Base interactions energy: -549.746 where: short stacking energy: -233.441 Base-Backbone interact. energy: -3.526 local terms energy: -213.740314 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: -174.600 (S_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: 143 Temperature: 1.200000 Total energy: -944.226863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.226863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.226863 (E_RNA) where: Base-Base interactions energy: -531.475 where: short stacking energy: -216.185 Base-Backbone interact. energy: -0.304 local terms energy: -232.448029 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: -180.000 (S_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: 143 Temperature: 1.250000 Total energy: -914.650285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.650285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.250285 (E_RNA) where: Base-Base interactions energy: -530.973 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.866 local terms energy: -206.411525 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: -176.400 (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: 143 Temperature: 1.300000 Total energy: -866.637373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.637373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.037373 (E_RNA) where: Base-Base interactions energy: -479.055 where: short stacking energy: -185.069 Base-Backbone interact. energy: -3.041 local terms energy: -209.941342 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: -174.600 (S_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: -901.867726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.867726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.467726 (E_RNA) where: Base-Base interactions energy: -515.631 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.351 local terms energy: -209.485877 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1072.464058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.464058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.464058 (E_RNA) where: Base-Base interactions energy: -627.808 where: short stacking energy: -249.785 Base-Backbone interact. energy: -2.901 local terms energy: -261.755368 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -77.209 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1028.101086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.101086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.501086 (E_RNA) where: Base-Base interactions energy: -573.035 where: short stacking energy: -259.418 Base-Backbone interact. energy: -0.855 local terms energy: -279.611565 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: -174.600 (S_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: -992.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.169667 (E_RNA) where: Base-Base interactions energy: -572.725 where: short stacking energy: -235.225 Base-Backbone interact. energy: 0.597 local terms energy: -242.041092 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: -178.200 (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: 144 Temperature: 1.050000 Total energy: -993.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.430345 (E_RNA) where: Base-Base interactions energy: -564.336 where: short stacking energy: -234.305 Base-Backbone interact. energy: 0.949 local terms energy: -252.042941 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: -178.200 (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: 144 Temperature: 1.100000 Total energy: -969.371038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.371038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.171038 (E_RNA) where: Base-Base interactions energy: -563.311 where: short stacking energy: -219.636 Base-Backbone interact. energy: 0.847 local terms energy: -228.707098 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: -178.200 (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: 144 Temperature: 1.150000 Total energy: -957.244110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.244110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.044110 (E_RNA) where: Base-Base interactions energy: -542.522 where: short stacking energy: -226.358 Base-Backbone interact. energy: -1.690 local terms energy: -234.831616 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: -178.200 (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: 144 Temperature: 1.200000 Total energy: -935.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.475643 (E_RNA) where: Base-Base interactions energy: -538.194 where: short stacking energy: -216.036 Base-Backbone interact. energy: 0.196 local terms energy: -222.478213 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -933.795413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.795413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.795413 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -222.985 Base-Backbone interact. energy: 3.920 local terms energy: -233.081854 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: -171.000 (S_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: -878.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.624214 (E_RNA) where: Base-Base interactions energy: -499.637 where: short stacking energy: -197.791 Base-Backbone interact. energy: -1.048 local terms energy: -208.939163 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: -169.200 (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: 144 Temperature: 1.350000 Total energy: -897.793272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.793272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.993272 (E_RNA) where: Base-Base interactions energy: -505.627 where: short stacking energy: -196.461 Base-Backbone interact. energy: -0.479 local terms energy: -218.887624 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1111.034583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.034583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.834583 (E_RNA) where: Base-Base interactions energy: -654.140 where: short stacking energy: -258.339 Base-Backbone interact. energy: -1.999 local terms energy: -276.695689 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: -178.200 (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: 145 Temperature: 0.950000 Total energy: -1036.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.821173 (E_RNA) where: Base-Base interactions energy: -590.399 where: short stacking energy: -248.817 Base-Backbone interact. energy: -0.068 local terms energy: -273.354453 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: -172.800 (S_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: 145 Temperature: 1.000000 Total energy: -996.487327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.487327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.087327 (E_RNA) where: Base-Base interactions energy: -566.403 where: short stacking energy: -233.650 Base-Backbone interact. energy: 0.938 local terms energy: -254.622211 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: -176.400 (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: 145 Temperature: 1.050000 Total energy: -1000.326341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.326341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.926341 (E_RNA) where: Base-Base interactions energy: -575.841 where: short stacking energy: -246.151 Base-Backbone interact. energy: -1.244 local terms energy: -246.842041 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: -176.400 (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: 145 Temperature: 1.100000 Total energy: -973.426136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.426136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.026136 (E_RNA) where: Base-Base interactions energy: -547.338 where: short stacking energy: -228.595 Base-Backbone interact. energy: -1.129 local terms energy: -248.559320 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: -176.400 (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: 145 Temperature: 1.150000 Total energy: -953.660550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.660550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.460550 (E_RNA) where: Base-Base interactions energy: -531.452 where: short stacking energy: -211.922 Base-Backbone interact. energy: -1.829 local terms energy: -242.179415 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: -178.200 (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: 145 Temperature: 1.200000 Total energy: -942.138643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.138643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738643 (E_RNA) where: Base-Base interactions energy: -524.044 where: short stacking energy: -207.328 Base-Backbone interact. energy: -2.235 local terms energy: -239.459470 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: -176.400 (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: 145 Temperature: 1.250000 Total energy: -917.275706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.275706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.875706 (E_RNA) where: Base-Base interactions energy: -516.440 where: short stacking energy: -211.398 Base-Backbone interact. energy: -0.914 local terms energy: -223.521732 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: -176.400 (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: 145 Temperature: 1.300000 Total energy: -904.164550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.164550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.364550 (E_RNA) where: Base-Base interactions energy: -526.880 where: short stacking energy: -219.086 Base-Backbone interact. energy: -0.493 local terms energy: -203.991167 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: -172.800 (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: 145 Temperature: 1.350000 Total energy: -873.168553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.168553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.768553 (E_RNA) where: Base-Base interactions energy: -487.585 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.918 local terms energy: -208.265443 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1090.038276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.038276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.038276 (E_RNA) where: Base-Base interactions energy: -654.004 where: short stacking energy: -250.693 Base-Backbone interact. energy: -3.445 local terms energy: -252.589246 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: -180.000 (S_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: 146 Temperature: 0.950000 Total energy: -1042.404144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.404144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.804144 (E_RNA) where: Base-Base interactions energy: -589.331 where: short stacking energy: -255.418 Base-Backbone interact. energy: -1.584 local terms energy: -276.888779 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: -174.600 (S_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: 146 Temperature: 1.000000 Total energy: -996.762177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.762177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.562177 (E_RNA) where: Base-Base interactions energy: -572.701 where: short stacking energy: -225.898 Base-Backbone interact. energy: -1.623 local terms energy: -244.238051 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: -178.200 (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: 146 Temperature: 1.050000 Total energy: -974.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.245384 (E_RNA) where: Base-Base interactions energy: -552.473 where: short stacking energy: -227.232 Base-Backbone interact. energy: 0.407 local terms energy: -242.179132 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: -180.000 (S_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: 146 Temperature: 1.100000 Total energy: -989.330441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.330441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.330441 (E_RNA) where: Base-Base interactions energy: -558.690 where: short stacking energy: -230.861 Base-Backbone interact. energy: -2.227 local terms energy: -248.413563 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: -180.000 (S_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: -954.336887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.336887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.936887 (E_RNA) where: Base-Base interactions energy: -518.506 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.536 local terms energy: -258.894385 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: -176.400 (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: 146 Temperature: 1.200000 Total energy: -936.613134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.213134 (E_RNA) where: Base-Base interactions energy: -528.122 where: short stacking energy: -216.188 Base-Backbone interact. energy: -0.571 local terms energy: -231.520054 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: -176.400 (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: 146 Temperature: 1.250000 Total energy: -920.056305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.056305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.056305 (E_RNA) where: Base-Base interactions energy: -524.242 where: short stacking energy: -213.843 Base-Backbone interact. energy: -0.103 local terms energy: -224.711301 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: -171.000 (S_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: 146 Temperature: 1.300000 Total energy: -909.044860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.044860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.844860 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -200.570 Base-Backbone interact. energy: -1.342 local terms energy: -228.627925 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: -178.200 (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: 146 Temperature: 1.350000 Total energy: -836.507037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.507037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.107037 (E_RNA) where: Base-Base interactions energy: -466.147 where: short stacking energy: -192.459 Base-Backbone interact. energy: -0.170 local terms energy: -202.790466 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1072.213519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.213519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.213519 (E_RNA) where: Base-Base interactions energy: -625.957 where: short stacking energy: -262.714 Base-Backbone interact. energy: -3.078 local terms energy: -263.178977 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: -180.000 (S_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: -1019.229993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.229993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.429993 (E_RNA) where: Base-Base interactions energy: -592.447 where: short stacking energy: -238.162 Base-Backbone interact. energy: -1.320 local terms energy: -252.663148 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: -172.800 (S_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: 147 Temperature: 1.000000 Total energy: -998.679219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.679219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.479219 (E_RNA) where: Base-Base interactions energy: -574.266 where: short stacking energy: -236.171 Base-Backbone interact. energy: -1.126 local terms energy: -245.087454 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: -178.200 (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: 147 Temperature: 1.050000 Total energy: -984.070410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.070410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.270410 (E_RNA) where: Base-Base interactions energy: -585.944 where: short stacking energy: -247.972 Base-Backbone interact. energy: -1.247 local terms energy: -224.078489 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -172.800 (S_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: -988.766705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.766705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.166705 (E_RNA) where: Base-Base interactions energy: -566.411 where: short stacking energy: -242.594 Base-Backbone interact. energy: -0.897 local terms energy: -246.858227 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -963.463323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.463323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.263323 (E_RNA) where: Base-Base interactions energy: -550.693 where: short stacking energy: -232.514 Base-Backbone interact. energy: -0.716 local terms energy: -233.854315 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: -178.200 (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: 147 Temperature: 1.200000 Total energy: -956.960298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.960298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.360298 (E_RNA) where: Base-Base interactions energy: -540.702 where: short stacking energy: -221.463 Base-Backbone interact. energy: -0.731 local terms energy: -240.926521 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: -174.600 (S_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: 147 Temperature: 1.250000 Total energy: -910.456713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.456713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.056713 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -199.729 Base-Backbone interact. energy: -0.483 local terms energy: -225.033512 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: -176.400 (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: 147 Temperature: 1.300000 Total energy: -910.189847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.789847 (E_RNA) where: Base-Base interactions energy: -515.993 where: short stacking energy: -203.150 Base-Backbone interact. energy: -0.039 local terms energy: -217.758077 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: -176.400 (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: 147 Temperature: 1.350000 Total energy: -860.937238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.937238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.537238 (E_RNA) where: Base-Base interactions energy: -501.757 where: short stacking energy: -206.321 Base-Backbone interact. energy: -2.667 local terms energy: -180.113571 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1084.849312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.849312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.849312 (E_RNA) where: Base-Base interactions energy: -635.584 where: short stacking energy: -255.130 Base-Backbone interact. energy: -1.414 local terms energy: -267.851317 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1033.948642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.948642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.148642 (E_RNA) where: Base-Base interactions energy: -596.740 where: short stacking energy: -263.674 Base-Backbone interact. energy: -1.402 local terms energy: -263.007001 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -985.906375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.906375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.106375 (E_RNA) where: Base-Base interactions energy: -560.034 where: short stacking energy: -226.568 Base-Backbone interact. energy: -1.668 local terms energy: -251.403995 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -976.512050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.512050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.512050 (E_RNA) where: Base-Base interactions energy: -558.472 where: short stacking energy: -229.981 Base-Backbone interact. energy: 0.072 local terms energy: -238.112051 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: -180.000 (S_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: -975.330356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.330356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.130356 (E_RNA) where: Base-Base interactions energy: -552.389 where: short stacking energy: -222.414 Base-Backbone interact. energy: -1.059 local terms energy: -252.681813 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: -169.200 (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: 148 Temperature: 1.150000 Total energy: -965.607925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.607925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.407925 (E_RNA) where: Base-Base interactions energy: -549.596 where: short stacking energy: -225.070 Base-Backbone interact. energy: 0.990 local terms energy: -238.801012 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: -178.200 (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: -929.055084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.055084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.655084 (E_RNA) where: Base-Base interactions energy: -529.561 where: short stacking energy: -219.951 Base-Backbone interact. energy: -0.591 local terms energy: -231.502751 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: -167.400 (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: 148 Temperature: 1.250000 Total energy: -914.560921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.560921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.160921 (E_RNA) where: Base-Base interactions energy: -515.443 where: short stacking energy: -207.573 Base-Backbone interact. energy: -1.295 local terms energy: -221.422570 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: -176.400 (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: 148 Temperature: 1.300000 Total energy: -906.113926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.113926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.913926 (E_RNA) where: Base-Base interactions energy: -522.223 where: short stacking energy: -211.813 Base-Backbone interact. energy: 0.185 local terms energy: -205.876341 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: -178.200 (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: 148 Temperature: 1.350000 Total energy: -835.086313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.086313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086313 (E_RNA) where: Base-Base interactions energy: -480.842 where: short stacking energy: -187.312 Base-Backbone interact. energy: -1.283 local terms energy: -181.960813 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1071.472472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.472472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.472472 (E_RNA) where: Base-Base interactions energy: -626.152 where: short stacking energy: -241.703 Base-Backbone interact. energy: -1.429 local terms energy: -263.891402 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1025.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.834038 (E_RNA) where: Base-Base interactions energy: -591.464 where: short stacking energy: -238.758 Base-Backbone interact. energy: -2.178 local terms energy: -261.192019 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1003.749273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.749273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.949273 (E_RNA) where: Base-Base interactions energy: -587.645 where: short stacking energy: -257.801 Base-Backbone interact. energy: -0.238 local terms energy: -243.066244 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -994.003525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.003525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.803525 (E_RNA) where: Base-Base interactions energy: -557.041 where: short stacking energy: -233.655 Base-Backbone interact. energy: -0.273 local terms energy: -258.489250 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -178.200 (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: 149 Temperature: 1.100000 Total energy: -971.527667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.527667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.327667 (E_RNA) where: Base-Base interactions energy: -544.916 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.501 local terms energy: -247.911146 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: -178.200 (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: 149 Temperature: 1.150000 Total energy: -988.516454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.516454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.516454 (E_RNA) where: Base-Base interactions energy: -558.509 where: short stacking energy: -225.580 Base-Backbone interact. energy: -0.980 local terms energy: -249.027190 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: -180.000 (S_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: 149 Temperature: 1.200000 Total energy: -928.201605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.201605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.001605 (E_RNA) where: Base-Base interactions energy: -523.017 where: short stacking energy: -212.958 Base-Backbone interact. energy: 2.209 local terms energy: -229.193492 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: -178.200 (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: 149 Temperature: 1.250000 Total energy: -909.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.361233 (E_RNA) where: Base-Base interactions energy: -522.301 where: short stacking energy: -213.766 Base-Backbone interact. energy: -0.477 local terms energy: -206.583152 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: -180.000 (S_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: 149 Temperature: 1.300000 Total energy: -908.898163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.898163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.898163 (E_RNA) where: Base-Base interactions energy: -531.181 where: short stacking energy: -206.624 Base-Backbone interact. energy: 0.401 local terms energy: -207.118230 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: -171.000 (S_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: -856.036519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.036519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.636519 (E_RNA) where: Base-Base interactions energy: -488.418 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.753 local terms energy: -190.465312 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1095.395405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.395405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.395405 (E_RNA) where: Base-Base interactions energy: -646.528 where: short stacking energy: -262.039 Base-Backbone interact. energy: -2.391 local terms energy: -266.477048 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: -180.000 (S_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: -1030.368527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.368527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.568527 (E_RNA) where: Base-Base interactions energy: -587.306 where: short stacking energy: -253.450 Base-Backbone interact. energy: -1.545 local terms energy: -268.717506 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1021.984422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.984422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.984422 (E_RNA) where: Base-Base interactions energy: -592.097 where: short stacking energy: -243.798 Base-Backbone interact. energy: -1.326 local terms energy: -248.561250 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -180.000 (S_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: 150 Temperature: 1.050000 Total energy: -1006.708046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.708046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.508046 (E_RNA) where: Base-Base interactions energy: -578.570 where: short stacking energy: -232.906 Base-Backbone interact. energy: -1.177 local terms energy: -257.761646 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: -169.200 (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: 150 Temperature: 1.100000 Total energy: -972.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.928588 (E_RNA) where: Base-Base interactions energy: -555.230 where: short stacking energy: -239.779 Base-Backbone interact. energy: 0.467 local terms energy: -243.166264 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -969.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.838622 (E_RNA) where: Base-Base interactions energy: -557.824 where: short stacking energy: -229.330 Base-Backbone interact. energy: -2.455 local terms energy: -234.559090 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: -174.600 (S_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: 150 Temperature: 1.200000 Total energy: -955.788964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.788964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.788964 (E_RNA) where: Base-Base interactions energy: -544.747 where: short stacking energy: -229.687 Base-Backbone interact. energy: -0.639 local terms energy: -230.403088 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -920.524042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.524042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.324042 (E_RNA) where: Base-Base interactions energy: -549.646 where: short stacking energy: -229.421 Base-Backbone interact. energy: -1.437 local terms energy: -191.240774 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: -178.200 (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: 150 Temperature: 1.300000 Total energy: -882.655181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.055181 (E_RNA) where: Base-Base interactions energy: -509.327 where: short stacking energy: -203.018 Base-Backbone interact. energy: 1.284 local terms energy: -200.012252 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: -174.600 (S_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: 150 Temperature: 1.350000 Total energy: -889.651744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.651744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.051744 (E_RNA) where: Base-Base interactions energy: -514.176 where: short stacking energy: -197.176 Base-Backbone interact. energy: -0.876 local terms energy: -199.999366 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1094.920152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.920152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.720152 (E_RNA) where: Base-Base interactions energy: -642.547 where: short stacking energy: -257.021 Base-Backbone interact. energy: -1.295 local terms energy: -272.878080 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: -178.200 (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: 151 Temperature: 0.950000 Total energy: -1032.212036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.212036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.212036 (E_RNA) where: Base-Base interactions energy: -598.738 where: short stacking energy: -252.289 Base-Backbone interact. energy: 1.670 local terms energy: -264.143376 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1005.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.417529 (E_RNA) where: Base-Base interactions energy: -557.556 where: short stacking energy: -229.572 Base-Backbone interact. energy: -1.305 local terms energy: -270.555981 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: -176.400 (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: 151 Temperature: 1.050000 Total energy: -990.906783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.906783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.906783 (E_RNA) where: Base-Base interactions energy: -570.063 where: short stacking energy: -242.204 Base-Backbone interact. energy: -1.535 local terms energy: -239.308684 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -984.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.229169 (E_RNA) where: Base-Base interactions energy: -553.221 where: short stacking energy: -240.796 Base-Backbone interact. energy: 3.126 local terms energy: -256.134391 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: -178.200 (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: 151 Temperature: 1.150000 Total energy: -947.550695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.550695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.550695 (E_RNA) where: Base-Base interactions energy: -545.887 where: short stacking energy: -225.588 Base-Backbone interact. energy: -1.093 local terms energy: -220.570233 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: -180.000 (S_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: -942.388480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.388480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.188480 (E_RNA) where: Base-Base interactions energy: -524.473 where: short stacking energy: -211.202 Base-Backbone interact. energy: -0.107 local terms energy: -239.609251 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: -178.200 (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: 151 Temperature: 1.250000 Total energy: -917.585010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.585010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.185010 (E_RNA) where: Base-Base interactions energy: -531.583 where: short stacking energy: -221.030 Base-Backbone interact. energy: -0.334 local terms energy: -209.268047 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: -176.400 (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: 151 Temperature: 1.300000 Total energy: -896.034587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.034587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.434587 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -200.456 Base-Backbone interact. energy: -0.875 local terms energy: -216.996280 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: -174.600 (S_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: 151 Temperature: 1.350000 Total energy: -908.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.155965 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -206.852 Base-Backbone interact. energy: -1.557 local terms energy: -207.967782 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1096.171695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.171695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.171695 (E_RNA) where: Base-Base interactions energy: -634.793 where: short stacking energy: -254.319 Base-Backbone interact. energy: -1.224 local terms energy: -280.154294 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: -180.000 (S_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: -1032.210749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.210749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.410749 (E_RNA) where: Base-Base interactions energy: -605.837 where: short stacking energy: -251.685 Base-Backbone interact. energy: -0.349 local terms energy: -253.224340 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1010.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.521331 (E_RNA) where: Base-Base interactions energy: -579.155 where: short stacking energy: -240.315 Base-Backbone interact. energy: -2.119 local terms energy: -249.247469 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -982.903859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.903859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.903859 (E_RNA) where: Base-Base interactions energy: -554.553 where: short stacking energy: -228.487 Base-Backbone interact. energy: 1.064 local terms energy: -249.415056 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -977.558365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.558365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.558365 (E_RNA) where: Base-Base interactions energy: -547.491 where: short stacking energy: -236.707 Base-Backbone interact. energy: -0.441 local terms energy: -249.626572 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -959.816448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.816448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.816448 (E_RNA) where: Base-Base interactions energy: -548.193 where: short stacking energy: -221.855 Base-Backbone interact. energy: -1.819 local terms energy: -229.804316 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: -180.000 (S_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: 152 Temperature: 1.200000 Total energy: -964.527517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.527517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.927517 (E_RNA) where: Base-Base interactions energy: -552.450 where: short stacking energy: -228.218 Base-Backbone interact. energy: -0.533 local terms energy: -236.944309 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: -174.600 (S_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: 152 Temperature: 1.250000 Total energy: -935.192948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.192948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.592948 (E_RNA) where: Base-Base interactions energy: -531.083 where: short stacking energy: -222.543 Base-Backbone interact. energy: 0.126 local terms energy: -229.636044 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: -174.600 (S_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: -921.621257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.621257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.821257 (E_RNA) where: Base-Base interactions energy: -538.922 where: short stacking energy: -224.111 Base-Backbone interact. energy: -1.310 local terms energy: -208.589228 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: -172.800 (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: 152 Temperature: 1.350000 Total energy: -885.019062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.019062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.819062 (E_RNA) where: Base-Base interactions energy: -509.349 where: short stacking energy: -207.118 Base-Backbone interact. energy: -0.668 local terms energy: -196.802197 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1076.443156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.443156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.043156 (E_RNA) where: Base-Base interactions energy: -621.877 where: short stacking energy: -235.677 Base-Backbone interact. energy: -3.517 local terms energy: -274.649403 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -69.459 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1034.573431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.573431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.573431 (E_RNA) where: Base-Base interactions energy: -589.657 where: short stacking energy: -268.923 Base-Backbone interact. energy: -0.892 local terms energy: -264.024126 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: -180.000 (S_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: -1015.136889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.136889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.136889 (E_RNA) where: Base-Base interactions energy: -590.717 where: short stacking energy: -239.932 Base-Backbone interact. energy: -1.448 local terms energy: -251.972247 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -995.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.972364 (E_RNA) where: Base-Base interactions energy: -564.351 where: short stacking energy: -232.832 Base-Backbone interact. energy: -0.782 local terms energy: -253.839875 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: -176.400 (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: 153 Temperature: 1.100000 Total energy: -977.848251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.848251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.848251 (E_RNA) where: Base-Base interactions energy: -557.643 where: short stacking energy: -221.487 Base-Backbone interact. energy: -0.735 local terms energy: -239.470711 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -946.970618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.970618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.570618 (E_RNA) where: Base-Base interactions energy: -532.858 where: short stacking energy: -220.792 Base-Backbone interact. energy: -1.112 local terms energy: -236.600153 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: -176.400 (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: 153 Temperature: 1.200000 Total energy: -931.131039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.131039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.131039 (E_RNA) where: Base-Base interactions energy: -536.546 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.861 local terms energy: -213.724401 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: -180.000 (S_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: 153 Temperature: 1.250000 Total energy: -943.611436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.611436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.211436 (E_RNA) where: Base-Base interactions energy: -542.646 where: short stacking energy: -216.691 Base-Backbone interact. energy: -0.749 local terms energy: -223.816490 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: -176.400 (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: 153 Temperature: 1.300000 Total energy: -925.246008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.246008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.046008 (E_RNA) where: Base-Base interactions energy: -517.177 where: short stacking energy: -201.390 Base-Backbone interact. energy: -0.633 local terms energy: -229.236168 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: -178.200 (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: 153 Temperature: 1.350000 Total energy: -914.916821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.916821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.316821 (E_RNA) where: Base-Base interactions energy: -519.749 where: short stacking energy: -208.314 Base-Backbone interact. energy: 0.198 local terms energy: -220.765813 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1077.310223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.310223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.310223 (E_RNA) where: Base-Base interactions energy: -630.361 where: short stacking energy: -249.411 Base-Backbone interact. energy: 3.286 local terms energy: -270.235858 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1021.407429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.407429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.407429 (E_RNA) where: Base-Base interactions energy: -589.247 where: short stacking energy: -256.155 Base-Backbone interact. energy: -1.108 local terms energy: -251.052159 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: -180.000 (S_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: -1030.468550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.468550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.668550 (E_RNA) where: Base-Base interactions energy: -601.709 where: short stacking energy: -237.712 Base-Backbone interact. energy: -2.625 local terms energy: -253.335107 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1003.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.773875 (E_RNA) where: Base-Base interactions energy: -573.564 where: short stacking energy: -240.188 Base-Backbone interact. energy: -1.165 local terms energy: -251.044863 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: -178.200 (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: 154 Temperature: 1.100000 Total energy: -957.609703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.609703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.609703 (E_RNA) where: Base-Base interactions energy: -536.301 where: short stacking energy: -212.387 Base-Backbone interact. energy: 0.202 local terms energy: -241.510961 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: -180.000 (S_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: 154 Temperature: 1.150000 Total energy: -960.514300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.514300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.714300 (E_RNA) where: Base-Base interactions energy: -541.234 where: short stacking energy: -228.019 Base-Backbone interact. energy: -1.012 local terms energy: -245.468307 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -64.888 Dist. restrs. and SS energy: -172.800 (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: 154 Temperature: 1.200000 Total energy: -942.595318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.595318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.395318 (E_RNA) where: Base-Base interactions energy: -532.290 where: short stacking energy: -222.904 Base-Backbone interact. energy: -1.544 local terms energy: -230.561717 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: -178.200 (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: 154 Temperature: 1.250000 Total energy: -924.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.612903 (E_RNA) where: Base-Base interactions energy: -517.911 where: short stacking energy: -204.709 Base-Backbone interact. energy: 0.970 local terms energy: -229.671833 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: -178.200 (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: 154 Temperature: 1.300000 Total energy: -915.050538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.050538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.850538 (E_RNA) where: Base-Base interactions energy: -533.399 where: short stacking energy: -223.859 Base-Backbone interact. energy: 6.526 local terms energy: -209.977641 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: -178.200 (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: 154 Temperature: 1.350000 Total energy: -871.636988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.636988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.036988 (E_RNA) where: Base-Base interactions energy: -509.456 where: short stacking energy: -212.353 Base-Backbone interact. energy: -0.281 local terms energy: -187.299609 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1074.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.599965 (E_RNA) where: Base-Base interactions energy: -626.783 where: short stacking energy: -243.866 Base-Backbone interact. energy: -2.294 local terms energy: -265.523058 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1022.288476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.288476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.088476 (E_RNA) where: Base-Base interactions energy: -587.123 where: short stacking energy: -245.682 Base-Backbone interact. energy: -0.841 local terms energy: -256.125187 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: -178.200 (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: 155 Temperature: 1.000000 Total energy: -1012.917648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.917648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.117648 (E_RNA) where: Base-Base interactions energy: -590.307 where: short stacking energy: -244.819 Base-Backbone interact. energy: -2.443 local terms energy: -247.367751 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -989.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.618941 (E_RNA) where: Base-Base interactions energy: -565.206 where: short stacking energy: -232.853 Base-Backbone interact. energy: -0.512 local terms energy: -245.900886 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: -178.200 (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: 155 Temperature: 1.100000 Total energy: -966.909156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.909156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.509156 (E_RNA) where: Base-Base interactions energy: -550.308 where: short stacking energy: -220.444 Base-Backbone interact. energy: -1.703 local terms energy: -238.497543 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: -176.400 (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: 155 Temperature: 1.150000 Total energy: -975.514886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.514886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.114886 (E_RNA) where: Base-Base interactions energy: -560.161 where: short stacking energy: -225.873 Base-Backbone interact. energy: -2.812 local terms energy: -236.141637 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: -176.400 (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: 155 Temperature: 1.200000 Total energy: -956.072230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.072230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.672230 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -210.996 Base-Backbone interact. energy: -0.574 local terms energy: -233.663960 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: -176.400 (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: 155 Temperature: 1.250000 Total energy: -930.234959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.434959 (E_RNA) where: Base-Base interactions energy: -522.252 where: short stacking energy: -214.157 Base-Backbone interact. energy: -1.204 local terms energy: -233.978692 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: -172.800 (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: 155 Temperature: 1.300000 Total energy: -930.601698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.601698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.601698 (E_RNA) where: Base-Base interactions energy: -522.126 where: short stacking energy: -210.491 Base-Backbone interact. energy: -2.300 local terms energy: -226.175538 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: -180.000 (S_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: 155 Temperature: 1.350000 Total energy: -888.940116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.940116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.940116 (E_RNA) where: Base-Base interactions energy: -506.339 where: short stacking energy: -203.233 Base-Backbone interact. energy: -0.583 local terms energy: -211.017875 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1071.262225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.262225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.462225 (E_RNA) where: Base-Base interactions energy: -616.056 where: short stacking energy: -253.417 Base-Backbone interact. energy: -1.002 local terms energy: -281.403942 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1024.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.815117 (E_RNA) where: Base-Base interactions energy: -586.053 where: short stacking energy: -235.441 Base-Backbone interact. energy: -1.129 local terms energy: -257.633765 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: -180.000 (S_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: -1008.772013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.772013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.172013 (E_RNA) where: Base-Base interactions energy: -587.993 where: short stacking energy: -251.029 Base-Backbone interact. energy: -2.869 local terms energy: -243.310309 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1001.615344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.615344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.215344 (E_RNA) where: Base-Base interactions energy: -566.385 where: short stacking energy: -244.193 Base-Backbone interact. energy: -0.454 local terms energy: -258.376111 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: -176.400 (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: 156 Temperature: 1.100000 Total energy: -955.463581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.463581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.263581 (E_RNA) where: Base-Base interactions energy: -545.926 where: short stacking energy: -229.723 Base-Backbone interact. energy: -0.724 local terms energy: -230.613116 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: -178.200 (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: 156 Temperature: 1.150000 Total energy: -964.207139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.207139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.807139 (E_RNA) where: Base-Base interactions energy: -553.679 where: short stacking energy: -227.103 Base-Backbone interact. energy: -0.807 local terms energy: -233.321338 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: -176.400 (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: 156 Temperature: 1.200000 Total energy: -911.485577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.485577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085577 (E_RNA) where: Base-Base interactions energy: -511.548 where: short stacking energy: -200.007 Base-Backbone interact. energy: 3.156 local terms energy: -226.694038 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: -176.400 (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: 156 Temperature: 1.250000 Total energy: -939.346914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.346914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.346914 (E_RNA) where: Base-Base interactions energy: -536.789 where: short stacking energy: -221.623 Base-Backbone interact. energy: -1.442 local terms energy: -230.115945 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -922.917212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.917212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.717212 (E_RNA) where: Base-Base interactions energy: -510.373 where: short stacking energy: -200.766 Base-Backbone interact. energy: -1.304 local terms energy: -233.040529 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: -178.200 (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: 156 Temperature: 1.350000 Total energy: -863.245841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.245841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.045841 (E_RNA) where: Base-Base interactions energy: -486.457 where: short stacking energy: -192.801 Base-Backbone interact. energy: -1.081 local terms energy: -197.507524 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1084.433797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.433797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.233797 (E_RNA) where: Base-Base interactions energy: -634.322 where: short stacking energy: -253.612 Base-Backbone interact. energy: -1.260 local terms energy: -270.651664 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: -178.200 (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: 157 Temperature: 0.950000 Total energy: -1013.311669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.311669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.311669 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -244.832 Base-Backbone interact. energy: -2.756 local terms energy: -258.731823 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -70.437 Dist. restrs. and SS energy: -180.000 (S_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: -1005.148432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.148432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.348432 (E_RNA) where: Base-Base interactions energy: -576.706 where: short stacking energy: -242.358 Base-Backbone interact. energy: -0.546 local terms energy: -255.096635 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1014.434337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.434337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.234337 (E_RNA) where: Base-Base interactions energy: -590.852 where: short stacking energy: -248.093 Base-Backbone interact. energy: -1.113 local terms energy: -244.268762 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: -178.200 (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: 157 Temperature: 1.100000 Total energy: -950.621682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.621682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.421682 (E_RNA) where: Base-Base interactions energy: -556.142 where: short stacking energy: -230.730 Base-Backbone interact. energy: -3.290 local terms energy: -212.988860 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: -178.200 (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: 157 Temperature: 1.150000 Total energy: -961.506996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.506996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.906996 (E_RNA) where: Base-Base interactions energy: -546.308 where: short stacking energy: -230.306 Base-Backbone interact. energy: -0.498 local terms energy: -240.100423 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: -174.600 (S_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: 157 Temperature: 1.200000 Total energy: -929.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.334020 (E_RNA) where: Base-Base interactions energy: -521.166 where: short stacking energy: -220.166 Base-Backbone interact. energy: -0.252 local terms energy: -234.915944 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -915.610480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.610480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.410480 (E_RNA) where: Base-Base interactions energy: -509.317 where: short stacking energy: -214.246 Base-Backbone interact. energy: 0.287 local terms energy: -228.380492 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: -178.200 (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: 157 Temperature: 1.300000 Total energy: -916.286086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.286086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.486086 (E_RNA) where: Base-Base interactions energy: -513.980 where: short stacking energy: -205.779 Base-Backbone interact. energy: 0.663 local terms energy: -230.169064 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: -172.800 (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: 157 Temperature: 1.350000 Total energy: -843.591472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.591472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.191472 (E_RNA) where: Base-Base interactions energy: -493.507 where: short stacking energy: -192.575 Base-Backbone interact. energy: -0.655 local terms energy: -182.029586 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1071.634112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.634112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.634112 (E_RNA) where: Base-Base interactions energy: -620.249 where: short stacking energy: -246.983 Base-Backbone interact. energy: -0.760 local terms energy: -270.624611 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1018.845174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.845174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.645174 (E_RNA) where: Base-Base interactions energy: -577.091 where: short stacking energy: -239.938 Base-Backbone interact. energy: -0.729 local terms energy: -262.825150 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: -178.200 (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: -1021.687399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.687399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.687399 (E_RNA) where: Base-Base interactions energy: -589.388 where: short stacking energy: -248.426 Base-Backbone interact. energy: -0.412 local terms energy: -260.887642 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1014.198658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.198658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.998658 (E_RNA) where: Base-Base interactions energy: -582.741 where: short stacking energy: -266.530 Base-Backbone interact. energy: -1.081 local terms energy: -252.176341 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: -178.200 (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: 158 Temperature: 1.100000 Total energy: -968.104842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.104842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.704842 (E_RNA) where: Base-Base interactions energy: -547.920 where: short stacking energy: -231.271 Base-Backbone interact. energy: -1.165 local terms energy: -242.619446 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: -176.400 (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: 158 Temperature: 1.150000 Total energy: -955.670231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.670231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.270231 (E_RNA) where: Base-Base interactions energy: -533.671 where: short stacking energy: -228.297 Base-Backbone interact. energy: -0.786 local terms energy: -244.813097 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: -176.400 (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: 158 Temperature: 1.200000 Total energy: -936.356953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.356953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.956953 (E_RNA) where: Base-Base interactions energy: -528.661 where: short stacking energy: -221.092 Base-Backbone interact. energy: -1.776 local terms energy: -229.519826 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: -176.400 (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: 158 Temperature: 1.250000 Total energy: -919.367421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.367421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.967421 (E_RNA) where: Base-Base interactions energy: -513.888 where: short stacking energy: -211.107 Base-Backbone interact. energy: -0.362 local terms energy: -228.717533 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: -176.400 (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: 158 Temperature: 1.300000 Total energy: -910.241677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.241677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.841677 (E_RNA) where: Base-Base interactions energy: -515.684 where: short stacking energy: -199.202 Base-Backbone interact. energy: -2.310 local terms energy: -215.847265 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: -176.400 (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: 158 Temperature: 1.350000 Total energy: -878.917911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.917911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.517911 (E_RNA) where: Base-Base interactions energy: -485.028 where: short stacking energy: -189.031 Base-Backbone interact. energy: 3.452 local terms energy: -220.942418 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1072.413681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.413681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.013681 (E_RNA) where: Base-Base interactions energy: -618.641 where: short stacking energy: -244.920 Base-Backbone interact. energy: -4.869 local terms energy: -272.504573 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: -176.400 (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: 159 Temperature: 0.950000 Total energy: -1031.095192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.095192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.495192 (E_RNA) where: Base-Base interactions energy: -596.658 where: short stacking energy: -257.268 Base-Backbone interact. energy: -0.523 local terms energy: -259.314205 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1020.816300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.816300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.416300 (E_RNA) where: Base-Base interactions energy: -569.622 where: short stacking energy: -244.281 Base-Backbone interact. energy: -2.308 local terms energy: -272.486646 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: -176.400 (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: 159 Temperature: 1.050000 Total energy: -990.091207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.091207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.891207 (E_RNA) where: Base-Base interactions energy: -564.237 where: short stacking energy: -239.817 Base-Backbone interact. energy: -0.230 local terms energy: -247.424617 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: -178.200 (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: 159 Temperature: 1.100000 Total energy: -962.286897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.286897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.086897 (E_RNA) where: Base-Base interactions energy: -543.073 where: short stacking energy: -211.105 Base-Backbone interact. energy: -0.421 local terms energy: -240.592117 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -178.200 (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: 159 Temperature: 1.150000 Total energy: -951.352856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.352856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.352856 (E_RNA) where: Base-Base interactions energy: -543.186 where: short stacking energy: -218.896 Base-Backbone interact. energy: 0.891 local terms energy: -229.058039 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -939.880203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.880203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.880203 (E_RNA) where: Base-Base interactions energy: -525.783 where: short stacking energy: -217.542 Base-Backbone interact. energy: -0.516 local terms energy: -233.581738 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -916.381969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.381969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.181969 (E_RNA) where: Base-Base interactions energy: -513.046 where: short stacking energy: -201.753 Base-Backbone interact. energy: -0.161 local terms energy: -224.975531 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: -178.200 (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: 159 Temperature: 1.300000 Total energy: -891.444937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.444937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.844937 (E_RNA) where: Base-Base interactions energy: -508.342 where: short stacking energy: -204.992 Base-Backbone interact. energy: -0.030 local terms energy: -208.472332 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -867.528675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.528675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.928675 (E_RNA) where: Base-Base interactions energy: -506.779 where: short stacking energy: -208.843 Base-Backbone interact. energy: 1.229 local terms energy: -187.378864 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1077.734820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.734820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.734820 (E_RNA) where: Base-Base interactions energy: -632.154 where: short stacking energy: -248.609 Base-Backbone interact. energy: -2.113 local terms energy: -263.467133 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: -180.000 (S_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: 160 Temperature: 0.950000 Total energy: -1033.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.422591 (E_RNA) where: Base-Base interactions energy: -613.723 where: short stacking energy: -256.236 Base-Backbone interact. energy: 1.711 local terms energy: -248.410599 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1018.549081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.549081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.349081 (E_RNA) where: Base-Base interactions energy: -598.154 where: short stacking energy: -248.159 Base-Backbone interact. energy: -0.278 local terms energy: -241.917169 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -178.200 (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: 160 Temperature: 1.050000 Total energy: -988.210274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.210274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.010274 (E_RNA) where: Base-Base interactions energy: -557.594 where: short stacking energy: -238.333 Base-Backbone interact. energy: -0.805 local terms energy: -251.611419 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: -178.200 (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: -969.052152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.052152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.852152 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -222.153 Base-Backbone interact. energy: -1.715 local terms energy: -245.975246 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: -178.200 (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: 160 Temperature: 1.150000 Total energy: -954.383537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.383537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.983537 (E_RNA) where: Base-Base interactions energy: -538.281 where: short stacking energy: -216.326 Base-Backbone interact. energy: -0.721 local terms energy: -238.981237 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: -176.400 (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: 160 Temperature: 1.200000 Total energy: -919.005179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.005179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.805179 (E_RNA) where: Base-Base interactions energy: -520.173 where: short stacking energy: -212.504 Base-Backbone interact. energy: -0.296 local terms energy: -220.336120 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: -178.200 (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: 160 Temperature: 1.250000 Total energy: -918.672205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.672205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.272205 (E_RNA) where: Base-Base interactions energy: -524.208 where: short stacking energy: -209.404 Base-Backbone interact. energy: -1.524 local terms energy: -216.539605 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: -176.400 (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: 160 Temperature: 1.300000 Total energy: -893.555400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.555400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.955400 (E_RNA) where: Base-Base interactions energy: -514.675 where: short stacking energy: -212.682 Base-Backbone interact. energy: -1.466 local terms energy: -202.815009 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: -174.600 (S_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: 160 Temperature: 1.350000 Total energy: -871.988907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.988907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.788907 (E_RNA) where: Base-Base interactions energy: -502.475 where: short stacking energy: -206.199 Base-Backbone interact. energy: -0.906 local terms energy: -190.408656 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1074.096261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.096261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.896261 (E_RNA) where: Base-Base interactions energy: -623.775 where: short stacking energy: -258.412 Base-Backbone interact. energy: -1.908 local terms energy: -270.213813 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: -178.200 (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: 161 Temperature: 0.950000 Total energy: -1031.565681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.765681 (E_RNA) where: Base-Base interactions energy: -595.453 where: short stacking energy: -248.761 Base-Backbone interact. energy: -2.562 local terms energy: -260.750935 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1003.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.030676 (E_RNA) where: Base-Base interactions energy: -572.341 where: short stacking energy: -234.272 Base-Backbone interact. energy: -1.684 local terms energy: -249.005833 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: -180.000 (S_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: 161 Temperature: 1.050000 Total energy: -1002.257553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.257553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.257553 (E_RNA) where: Base-Base interactions energy: -562.962 where: short stacking energy: -239.278 Base-Backbone interact. energy: -0.923 local terms energy: -258.372466 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: -180.000 (S_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: -960.253370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.253370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.853370 (E_RNA) where: Base-Base interactions energy: -548.129 where: short stacking energy: -226.072 Base-Backbone interact. energy: 0.689 local terms energy: -236.413286 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -967.018019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.018019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.018019 (E_RNA) where: Base-Base interactions energy: -535.434 where: short stacking energy: -223.719 Base-Backbone interact. energy: -1.970 local terms energy: -249.613608 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: -180.000 (S_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: 161 Temperature: 1.200000 Total energy: -934.781197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.781197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.381197 (E_RNA) where: Base-Base interactions energy: -533.222 where: short stacking energy: -217.789 Base-Backbone interact. energy: -1.296 local terms energy: -223.862413 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: -176.400 (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: 161 Temperature: 1.250000 Total energy: -908.933692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.933692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.733692 (E_RNA) where: Base-Base interactions energy: -530.217 where: short stacking energy: -220.624 Base-Backbone interact. energy: 0.431 local terms energy: -209.948004 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: -169.200 (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: 161 Temperature: 1.300000 Total energy: -903.833628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.833628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.633628 (E_RNA) where: Base-Base interactions energy: -510.370 where: short stacking energy: -212.957 Base-Backbone interact. energy: -0.825 local terms energy: -214.439163 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: -178.200 (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: 161 Temperature: 1.350000 Total energy: -849.475123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.475123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.475123 (E_RNA) where: Base-Base interactions energy: -469.580 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.574 local terms energy: -199.321211 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1061.600132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.600132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.600132 (E_RNA) where: Base-Base interactions energy: -612.739 where: short stacking energy: -268.054 Base-Backbone interact. energy: 0.152 local terms energy: -269.012931 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: -180.000 (S_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: -1040.394636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.394636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.794636 (E_RNA) where: Base-Base interactions energy: -603.444 where: short stacking energy: -240.958 Base-Backbone interact. energy: -0.178 local terms energy: -262.173284 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1004.079781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.079781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.879781 (E_RNA) where: Base-Base interactions energy: -578.295 where: short stacking energy: -239.282 Base-Backbone interact. energy: -1.370 local terms energy: -246.214147 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: -178.200 (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: 162 Temperature: 1.050000 Total energy: -997.584506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.584506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.384506 (E_RNA) where: Base-Base interactions energy: -563.058 where: short stacking energy: -249.094 Base-Backbone interact. energy: -0.547 local terms energy: -255.779365 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: -178.200 (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: 162 Temperature: 1.100000 Total energy: -984.799259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.799259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.599259 (E_RNA) where: Base-Base interactions energy: -573.060 where: short stacking energy: -224.865 Base-Backbone interact. energy: -1.439 local terms energy: -232.100068 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: -178.200 (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: 162 Temperature: 1.150000 Total energy: -968.807409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.807409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.607409 (E_RNA) where: Base-Base interactions energy: -536.321 where: short stacking energy: -218.454 Base-Backbone interact. energy: 0.116 local terms energy: -254.402158 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: -178.200 (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: 162 Temperature: 1.200000 Total energy: -942.013628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.013628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.213628 (E_RNA) where: Base-Base interactions energy: -542.992 where: short stacking energy: -219.090 Base-Backbone interact. energy: -1.812 local terms energy: -224.410024 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -903.697479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.697479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.697479 (E_RNA) where: Base-Base interactions energy: -498.855 where: short stacking energy: -220.114 Base-Backbone interact. energy: -0.144 local terms energy: -233.698610 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -905.458181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.458181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.658181 (E_RNA) where: Base-Base interactions energy: -527.784 where: short stacking energy: -221.833 Base-Backbone interact. energy: -1.658 local terms energy: -203.215687 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -57.276 Dist. restrs. and SS energy: -172.800 (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: 162 Temperature: 1.350000 Total energy: -877.582644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.582644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.182644 (E_RNA) where: Base-Base interactions energy: -500.570 where: short stacking energy: -201.113 Base-Backbone interact. energy: -1.016 local terms energy: -199.596542 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1047.444216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.444216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.244216 (E_RNA) where: Base-Base interactions energy: -597.588 where: short stacking energy: -256.383 Base-Backbone interact. energy: -2.069 local terms energy: -269.587240 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: -178.200 (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: 163 Temperature: 0.950000 Total energy: -1024.276310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.276310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.676310 (E_RNA) where: Base-Base interactions energy: -578.304 where: short stacking energy: -249.356 Base-Backbone interact. energy: -1.149 local terms energy: -270.223399 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1019.535541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.935541 (E_RNA) where: Base-Base interactions energy: -579.814 where: short stacking energy: -240.747 Base-Backbone interact. energy: -0.920 local terms energy: -264.201882 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: -174.600 (S_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: 163 Temperature: 1.050000 Total energy: -998.136825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136825 (E_RNA) where: Base-Base interactions energy: -574.307 where: short stacking energy: -230.452 Base-Backbone interact. energy: -0.771 local terms energy: -243.059020 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -974.107129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.107129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.907129 (E_RNA) where: Base-Base interactions energy: -556.113 where: short stacking energy: -235.390 Base-Backbone interact. energy: -2.810 local terms energy: -236.983786 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: -178.200 (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: 163 Temperature: 1.150000 Total energy: -972.704122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.704122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.704122 (E_RNA) where: Base-Base interactions energy: -548.782 where: short stacking energy: -223.418 Base-Backbone interact. energy: -0.865 local terms energy: -243.057136 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -180.000 (S_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: 163 Temperature: 1.200000 Total energy: -952.947301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.547301 (E_RNA) where: Base-Base interactions energy: -547.233 where: short stacking energy: -226.352 Base-Backbone interact. energy: -0.112 local terms energy: -229.203140 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: -176.400 (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: 163 Temperature: 1.250000 Total energy: -916.678228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.678228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.878228 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -207.423 Base-Backbone interact. energy: -1.315 local terms energy: -241.032333 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: -172.800 (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: 163 Temperature: 1.300000 Total energy: -909.739490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.739490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.739490 (E_RNA) where: Base-Base interactions energy: -510.891 where: short stacking energy: -221.002 Base-Backbone interact. energy: -0.401 local terms energy: -218.447750 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: -180.000 (S_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: 163 Temperature: 1.350000 Total energy: -879.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113665 (E_RNA) where: Base-Base interactions energy: -504.766 where: short stacking energy: -198.814 Base-Backbone interact. energy: 0.833 local terms energy: -203.181280 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: -172.800 (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: 164 Temperature: 0.900000 Total energy: -1040.085520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.085520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.885520 (E_RNA) where: Base-Base interactions energy: -603.556 where: short stacking energy: -247.354 Base-Backbone interact. energy: -2.554 local terms energy: -264.775516 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: -169.200 (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: 164 Temperature: 0.950000 Total energy: -1049.074712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.074712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.474712 (E_RNA) where: Base-Base interactions energy: -609.752 where: short stacking energy: -235.614 Base-Backbone interact. energy: -0.092 local terms energy: -264.631296 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: -174.600 (S_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: 164 Temperature: 1.000000 Total energy: -1009.860546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.860546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.860546 (E_RNA) where: Base-Base interactions energy: -569.452 where: short stacking energy: -229.911 Base-Backbone interact. energy: -0.495 local terms energy: -259.913900 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: -180.000 (S_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: 164 Temperature: 1.050000 Total energy: -994.613885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.413885 (E_RNA) where: Base-Base interactions energy: -556.848 where: short stacking energy: -229.400 Base-Backbone interact. energy: -0.101 local terms energy: -259.465530 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: -178.200 (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: 164 Temperature: 1.100000 Total energy: -992.025271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.025271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.425271 (E_RNA) where: Base-Base interactions energy: -572.740 where: short stacking energy: -233.281 Base-Backbone interact. energy: -1.037 local terms energy: -243.647837 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -66.416 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -965.674896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.674896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.474896 (E_RNA) where: Base-Base interactions energy: -550.974 where: short stacking energy: -232.151 Base-Backbone interact. energy: -1.214 local terms energy: -235.286538 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -73.992 Dist. restrs. and SS energy: -178.200 (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: 164 Temperature: 1.200000 Total energy: -946.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.273283 (E_RNA) where: Base-Base interactions energy: -555.799 where: short stacking energy: -227.277 Base-Backbone interact. energy: 1.100 local terms energy: -218.574220 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -930.044058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.044058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.644058 (E_RNA) where: Base-Base interactions energy: -528.511 where: short stacking energy: -229.639 Base-Backbone interact. energy: -1.028 local terms energy: -224.105546 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -176.400 (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: 164 Temperature: 1.300000 Total energy: -905.147851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.147851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.947851 (E_RNA) where: Base-Base interactions energy: -509.456 where: short stacking energy: -208.116 Base-Backbone interact. energy: 0.544 local terms energy: -218.035509 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: -178.200 (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: 164 Temperature: 1.350000 Total energy: -880.978833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.978833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.778833 (E_RNA) where: Base-Base interactions energy: -476.941 where: short stacking energy: -185.058 Base-Backbone interact. energy: -3.105 local terms energy: -222.733603 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: -178.200 (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: 165 Temperature: 0.900000 Total energy: -1050.452278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.452278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.852278 (E_RNA) where: Base-Base interactions energy: -610.329 where: short stacking energy: -259.109 Base-Backbone interact. energy: -0.147 local terms energy: -265.377034 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1013.204777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.204777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.004777 (E_RNA) where: Base-Base interactions energy: -573.532 where: short stacking energy: -236.273 Base-Backbone interact. energy: -0.567 local terms energy: -260.905842 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: -178.200 (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: 165 Temperature: 1.000000 Total energy: -1008.589103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.589103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.189103 (E_RNA) where: Base-Base interactions energy: -577.208 where: short stacking energy: -226.652 Base-Backbone interact. energy: -0.948 local terms energy: -254.032820 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: -176.400 (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: 165 Temperature: 1.050000 Total energy: -1003.433183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.433183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.233183 (E_RNA) where: Base-Base interactions energy: -575.967 where: short stacking energy: -239.255 Base-Backbone interact. energy: 1.922 local terms energy: -251.188383 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: -178.200 (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: 165 Temperature: 1.100000 Total energy: -979.550923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.550923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.350923 (E_RNA) where: Base-Base interactions energy: -569.549 where: short stacking energy: -246.511 Base-Backbone interact. energy: -0.956 local terms energy: -230.845998 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -73.510 Dist. restrs. and SS energy: -178.200 (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: 165 Temperature: 1.150000 Total energy: -959.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.091850 (E_RNA) where: Base-Base interactions energy: -547.909 where: short stacking energy: -239.222 Base-Backbone interact. energy: 2.414 local terms energy: -237.597123 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: -176.400 (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: 165 Temperature: 1.200000 Total energy: -929.186081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.186081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.186081 (E_RNA) where: Base-Base interactions energy: -536.427 where: short stacking energy: -219.520 Base-Backbone interact. energy: -1.438 local terms energy: -220.321142 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -917.025855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.025855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.625855 (E_RNA) where: Base-Base interactions energy: -525.021 where: short stacking energy: -217.807 Base-Backbone interact. energy: -0.487 local terms energy: -215.117399 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: -176.400 (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: 165 Temperature: 1.300000 Total energy: -902.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.610058 (E_RNA) where: Base-Base interactions energy: -500.764 where: short stacking energy: -201.337 Base-Backbone interact. energy: -0.795 local terms energy: -223.051054 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: -178.200 (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: 165 Temperature: 1.350000 Total energy: -889.647755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.647755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.647755 (E_RNA) where: Base-Base interactions energy: -498.125 where: short stacking energy: -209.934 Base-Backbone interact. energy: -1.728 local terms energy: -209.794558 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: -180.000 (S_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: 166 Temperature: 0.900000 Total energy: -1059.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.257342 (E_RNA) where: Base-Base interactions energy: -609.254 where: short stacking energy: -257.220 Base-Backbone interact. energy: -2.925 local terms energy: -276.078234 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -77.449 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1013.191757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.191757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.791757 (E_RNA) where: Base-Base interactions energy: -574.313 where: short stacking energy: -245.552 Base-Backbone interact. energy: -3.083 local terms energy: -259.395835 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: -176.400 (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: 166 Temperature: 1.000000 Total energy: -1018.317810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.317810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.117810 (E_RNA) where: Base-Base interactions energy: -581.928 where: short stacking energy: -241.342 Base-Backbone interact. energy: -0.128 local terms energy: -258.061633 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: -178.200 (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: 166 Temperature: 1.050000 Total energy: -985.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.865044 (E_RNA) where: Base-Base interactions energy: -552.060 where: short stacking energy: -226.278 Base-Backbone interact. energy: -1.134 local terms energy: -252.671404 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -977.034939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.034939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.034939 (E_RNA) where: Base-Base interactions energy: -566.015 where: short stacking energy: -241.809 Base-Backbone interact. energy: -1.051 local terms energy: -238.968812 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: -171.000 (S_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: -956.303926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.303926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.103926 (E_RNA) where: Base-Base interactions energy: -533.859 where: short stacking energy: -216.212 Base-Backbone interact. energy: -2.010 local terms energy: -242.235361 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: -178.200 (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: 166 Temperature: 1.200000 Total energy: -931.577091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.577091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.377091 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -226.531 Base-Backbone interact. energy: 1.650 local terms energy: -212.753137 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: -178.200 (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: 166 Temperature: 1.250000 Total energy: -929.748191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.748191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.948191 (E_RNA) where: Base-Base interactions energy: -532.852 where: short stacking energy: -208.136 Base-Backbone interact. energy: -1.843 local terms energy: -222.252233 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: -172.800 (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: 166 Temperature: 1.300000 Total energy: -893.506399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.506399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.106399 (E_RNA) where: Base-Base interactions energy: -502.515 where: short stacking energy: -204.161 Base-Backbone interact. energy: 1.575 local terms energy: -216.165738 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: -176.400 (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: 166 Temperature: 1.350000 Total energy: -890.003590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.403590 (E_RNA) where: Base-Base interactions energy: -507.341 where: short stacking energy: -200.520 Base-Backbone interact. energy: -0.421 local terms energy: -207.640993 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: -174.600 (S_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: 167 Temperature: 0.900000 Total energy: -1045.414415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.414415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.614415 (E_RNA) where: Base-Base interactions energy: -595.951 where: short stacking energy: -255.704 Base-Backbone interact. energy: -1.941 local terms energy: -274.722655 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1013.045667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.645667 (E_RNA) where: Base-Base interactions energy: -581.970 where: short stacking energy: -239.949 Base-Backbone interact. energy: -1.583 local terms energy: -253.092233 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: -176.400 (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: 167 Temperature: 1.000000 Total energy: -1009.212494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.212494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.412494 (E_RNA) where: Base-Base interactions energy: -571.388 where: short stacking energy: -244.906 Base-Backbone interact. energy: 1.705 local terms energy: -266.729593 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: -172.800 (S_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: 167 Temperature: 1.050000 Total energy: -986.167140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.167140 (E_RNA) where: Base-Base interactions energy: -555.132 where: short stacking energy: -220.459 Base-Backbone interact. energy: -0.274 local terms energy: -250.760414 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: -180.000 (S_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: -972.297862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.297862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.897862 (E_RNA) where: Base-Base interactions energy: -553.241 where: short stacking energy: -230.903 Base-Backbone interact. energy: -0.974 local terms energy: -241.683057 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: -176.400 (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: 167 Temperature: 1.150000 Total energy: -962.924706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.924706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.524706 (E_RNA) where: Base-Base interactions energy: -554.207 where: short stacking energy: -224.739 Base-Backbone interact. energy: -0.048 local terms energy: -232.270321 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: -176.400 (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: 167 Temperature: 1.200000 Total energy: -936.104864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.104864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.104864 (E_RNA) where: Base-Base interactions energy: -541.617 where: short stacking energy: -221.066 Base-Backbone interact. energy: -0.307 local terms energy: -214.181087 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -929.943128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.943128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.543128 (E_RNA) where: Base-Base interactions energy: -523.248 where: short stacking energy: -210.108 Base-Backbone interact. energy: -1.834 local terms energy: -228.460909 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: -176.400 (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: 167 Temperature: 1.300000 Total energy: -896.015192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.015192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.215192 (E_RNA) where: Base-Base interactions energy: -506.075 where: short stacking energy: -204.097 Base-Backbone interact. energy: -0.346 local terms energy: -216.794507 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: -172.800 (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: 167 Temperature: 1.350000 Total energy: -894.507449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.507449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.907449 (E_RNA) where: Base-Base interactions energy: -524.766 where: short stacking energy: -210.620 Base-Backbone interact. energy: -2.139 local terms energy: -193.002927 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1039.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.458012 (E_RNA) where: Base-Base interactions energy: -604.293 where: short stacking energy: -248.477 Base-Backbone interact. energy: -0.829 local terms energy: -258.336143 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: -176.400 (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: 168 Temperature: 0.950000 Total energy: -1013.707731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.707731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.907731 (E_RNA) where: Base-Base interactions energy: -591.463 where: short stacking energy: -236.735 Base-Backbone interact. energy: -2.416 local terms energy: -247.029035 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1027.421620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.421620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.821620 (E_RNA) where: Base-Base interactions energy: -593.146 where: short stacking energy: -253.911 Base-Backbone interact. energy: -0.129 local terms energy: -259.546442 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: -174.600 (S_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: 168 Temperature: 1.050000 Total energy: -973.372450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.372450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.172450 (E_RNA) where: Base-Base interactions energy: -550.948 where: short stacking energy: -229.133 Base-Backbone interact. energy: -1.247 local terms energy: -242.977137 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: -178.200 (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: 168 Temperature: 1.100000 Total energy: -976.399508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.199508 (E_RNA) where: Base-Base interactions energy: -539.221 where: short stacking energy: -217.173 Base-Backbone interact. energy: -0.466 local terms energy: -258.512552 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: -178.200 (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: 168 Temperature: 1.150000 Total energy: -979.732407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.732407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.532407 (E_RNA) where: Base-Base interactions energy: -545.472 where: short stacking energy: -229.513 Base-Backbone interact. energy: -0.673 local terms energy: -255.387733 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -178.200 (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: 168 Temperature: 1.200000 Total energy: -944.437986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.437986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.237986 (E_RNA) where: Base-Base interactions energy: -525.280 where: short stacking energy: -223.398 Base-Backbone interact. energy: -1.034 local terms energy: -239.924380 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: -178.200 (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: 168 Temperature: 1.250000 Total energy: -903.191550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.191550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.391550 (E_RNA) where: Base-Base interactions energy: -517.311 where: short stacking energy: -204.647 Base-Backbone interact. energy: -0.507 local terms energy: -212.573203 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: -172.800 (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: -903.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.176513 (E_RNA) where: Base-Base interactions energy: -524.076 where: short stacking energy: -211.439 Base-Backbone interact. energy: -1.170 local terms energy: -199.930423 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: -178.200 (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: 168 Temperature: 1.350000 Total energy: -877.697992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.697992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.497992 (E_RNA) where: Base-Base interactions energy: -500.946 where: short stacking energy: -199.582 Base-Backbone interact. energy: 0.818 local terms energy: -208.370187 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1038.559119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.559119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.559119 (E_RNA) where: Base-Base interactions energy: -589.294 where: short stacking energy: -248.700 Base-Backbone interact. energy: -1.942 local terms energy: -267.323074 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: -180.000 (S_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: 169 Temperature: 0.950000 Total energy: -1010.227134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.227134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.627134 (E_RNA) where: Base-Base interactions energy: -590.117 where: short stacking energy: -255.046 Base-Backbone interact. energy: -0.609 local terms energy: -244.901025 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1018.781667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.781667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.781667 (E_RNA) where: Base-Base interactions energy: -583.517 where: short stacking energy: -246.453 Base-Backbone interact. energy: -1.642 local terms energy: -253.622389 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: -180.000 (S_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: 169 Temperature: 1.050000 Total energy: -997.281615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.281615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.681615 (E_RNA) where: Base-Base interactions energy: -551.635 where: short stacking energy: -232.292 Base-Backbone interact. energy: -1.548 local terms energy: -269.499114 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: -174.600 (S_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: 169 Temperature: 1.100000 Total energy: -984.745784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.745784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.345784 (E_RNA) where: Base-Base interactions energy: -565.896 where: short stacking energy: -245.270 Base-Backbone interact. energy: -0.380 local terms energy: -242.069212 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: -176.400 (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: 169 Temperature: 1.150000 Total energy: -962.509547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.509547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.109547 (E_RNA) where: Base-Base interactions energy: -550.370 where: short stacking energy: -227.053 Base-Backbone interact. energy: -0.574 local terms energy: -235.165135 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: -176.400 (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: 169 Temperature: 1.200000 Total energy: -955.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.998387 (E_RNA) where: Base-Base interactions energy: -533.904 where: short stacking energy: -224.509 Base-Backbone interact. energy: 0.105 local terms energy: -251.199241 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -916.691835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.691835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.691835 (E_RNA) where: Base-Base interactions energy: -528.153 where: short stacking energy: -209.630 Base-Backbone interact. energy: 0.269 local terms energy: -208.808511 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -917.770515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.770515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.570515 (E_RNA) where: Base-Base interactions energy: -512.498 where: short stacking energy: -202.447 Base-Backbone interact. energy: -2.000 local terms energy: -225.072389 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: -178.200 (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: 169 Temperature: 1.350000 Total energy: -878.224559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.224559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.824559 (E_RNA) where: Base-Base interactions energy: -504.644 where: short stacking energy: -188.089 Base-Backbone interact. energy: -2.196 local terms energy: -203.985228 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1053.690606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.690606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.690606 (E_RNA) where: Base-Base interactions energy: -604.217 where: short stacking energy: -248.602 Base-Backbone interact. energy: -0.312 local terms energy: -269.161911 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: -180.000 (S_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: 170 Temperature: 0.950000 Total energy: -1032.546128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.546128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.746128 (E_RNA) where: Base-Base interactions energy: -605.073 where: short stacking energy: -261.111 Base-Backbone interact. energy: -0.334 local terms energy: -254.338868 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: -172.800 (S_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: 170 Temperature: 1.000000 Total energy: -992.521231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.521231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.321231 (E_RNA) where: Base-Base interactions energy: -557.005 where: short stacking energy: -234.295 Base-Backbone interact. energy: -1.263 local terms energy: -256.053597 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: -178.200 (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: 170 Temperature: 1.050000 Total energy: -1000.132748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.132748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.932748 (E_RNA) where: Base-Base interactions energy: -574.194 where: short stacking energy: -241.471 Base-Backbone interact. energy: -0.650 local terms energy: -247.089254 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: -178.200 (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: 170 Temperature: 1.100000 Total energy: -982.376136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.376136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.976136 (E_RNA) where: Base-Base interactions energy: -548.696 where: short stacking energy: -232.055 Base-Backbone interact. energy: -1.903 local terms energy: -255.376965 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: -176.400 (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: 170 Temperature: 1.150000 Total energy: -961.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.372202 (E_RNA) where: Base-Base interactions energy: -532.885 where: short stacking energy: -237.833 Base-Backbone interact. energy: -0.431 local terms energy: -248.055988 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -180.000 (S_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: 170 Temperature: 1.200000 Total energy: -964.933250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.933250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.933250 (E_RNA) where: Base-Base interactions energy: -555.091 where: short stacking energy: -232.629 Base-Backbone interact. energy: -1.182 local terms energy: -228.659905 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -936.786692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.786692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.786692 (E_RNA) where: Base-Base interactions energy: -542.244 where: short stacking energy: -213.916 Base-Backbone interact. energy: 2.110 local terms energy: -216.652592 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -895.937776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.937776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.337776 (E_RNA) where: Base-Base interactions energy: -511.431 where: short stacking energy: -206.688 Base-Backbone interact. energy: 0.068 local terms energy: -209.974891 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -913.088325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.088325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.888325 (E_RNA) where: Base-Base interactions energy: -510.141 where: short stacking energy: -202.201 Base-Backbone interact. energy: 2.057 local terms energy: -226.804104 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1049.397733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.397733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.197733 (E_RNA) where: Base-Base interactions energy: -604.331 where: short stacking energy: -245.446 Base-Backbone interact. energy: -0.821 local terms energy: -266.045827 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: -178.200 (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: 171 Temperature: 0.950000 Total energy: -1032.451297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.451297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.451297 (E_RNA) where: Base-Base interactions energy: -588.918 where: short stacking energy: -258.553 Base-Backbone interact. energy: 4.041 local terms energy: -267.573992 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: -180.000 (S_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: 171 Temperature: 1.000000 Total energy: -1008.191104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.191104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.991104 (E_RNA) where: Base-Base interactions energy: -596.597 where: short stacking energy: -241.280 Base-Backbone interact. energy: -2.755 local terms energy: -230.639086 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: -178.200 (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: 171 Temperature: 1.050000 Total energy: -999.538063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.538063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.338063 (E_RNA) where: Base-Base interactions energy: -576.432 where: short stacking energy: -251.111 Base-Backbone interact. energy: -0.556 local terms energy: -244.349933 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -178.200 (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: 171 Temperature: 1.100000 Total energy: -982.586806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.586806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.386806 (E_RNA) where: Base-Base interactions energy: -571.082 where: short stacking energy: -238.272 Base-Backbone interact. energy: 0.642 local terms energy: -233.947159 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: -178.200 (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: 171 Temperature: 1.150000 Total energy: -958.168828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.168828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.168828 (E_RNA) where: Base-Base interactions energy: -544.072 where: short stacking energy: -215.928 Base-Backbone interact. energy: 2.122 local terms energy: -236.219012 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: -180.000 (S_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: 171 Temperature: 1.200000 Total energy: -958.650675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.650675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.250675 (E_RNA) where: Base-Base interactions energy: -546.715 where: short stacking energy: -236.322 Base-Backbone interact. energy: -0.021 local terms energy: -235.514864 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: -176.400 (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: 171 Temperature: 1.250000 Total energy: -924.393816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.193816 (E_RNA) where: Base-Base interactions energy: -532.685 where: short stacking energy: -216.819 Base-Backbone interact. energy: -0.249 local terms energy: -213.259757 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: -178.200 (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: 171 Temperature: 1.300000 Total energy: -912.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.486587 (E_RNA) where: Base-Base interactions energy: -512.567 where: short stacking energy: -191.400 Base-Backbone interact. energy: -1.498 local terms energy: -220.421610 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: -178.200 (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: 171 Temperature: 1.350000 Total energy: -883.180438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.180438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.580438 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -188.396 Base-Backbone interact. energy: -1.720 local terms energy: -197.509295 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1053.490383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.490383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.490383 (E_RNA) where: Base-Base interactions energy: -609.213 where: short stacking energy: -261.884 Base-Backbone interact. energy: -3.143 local terms energy: -261.134609 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: -180.000 (S_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: 172 Temperature: 0.950000 Total energy: -1044.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.533622 (E_RNA) where: Base-Base interactions energy: -593.178 where: short stacking energy: -250.718 Base-Backbone interact. energy: -0.468 local terms energy: -270.887433 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1004.347175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.347175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.347175 (E_RNA) where: Base-Base interactions energy: -574.093 where: short stacking energy: -241.693 Base-Backbone interact. energy: -0.613 local terms energy: -249.641811 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -982.634908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.634908 (E_RNA) where: Base-Base interactions energy: -555.280 where: short stacking energy: -230.838 Base-Backbone interact. energy: -0.213 local terms energy: -247.141016 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: -180.000 (S_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: 172 Temperature: 1.100000 Total energy: -973.190717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.190717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.790717 (E_RNA) where: Base-Base interactions energy: -552.019 where: short stacking energy: -228.933 Base-Backbone interact. energy: 0.140 local terms energy: -244.911430 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -69.912 Dist. restrs. and SS energy: -176.400 (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: 172 Temperature: 1.150000 Total energy: -959.006004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.006004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.206004 (E_RNA) where: Base-Base interactions energy: -557.573 where: short stacking energy: -233.928 Base-Backbone interact. energy: -1.184 local terms energy: -227.448274 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: -172.800 (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: 172 Temperature: 1.200000 Total energy: -954.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.870257 (E_RNA) where: Base-Base interactions energy: -539.265 where: short stacking energy: -218.032 Base-Backbone interact. energy: -1.267 local terms energy: -243.338046 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: -171.000 (S_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: 172 Temperature: 1.250000 Total energy: -923.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.987893 (E_RNA) where: Base-Base interactions energy: -516.017 where: short stacking energy: -211.988 Base-Backbone interact. energy: -1.253 local terms energy: -227.718216 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: -178.200 (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: 172 Temperature: 1.300000 Total energy: -894.444282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.444282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.044282 (E_RNA) where: Base-Base interactions energy: -488.269 where: short stacking energy: -194.957 Base-Backbone interact. energy: 1.383 local terms energy: -240.157727 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -870.947157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.947157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.947157 (E_RNA) where: Base-Base interactions energy: -502.359 where: short stacking energy: -186.353 Base-Backbone interact. energy: -1.048 local terms energy: -196.540129 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1048.078523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.078523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.078523 (E_RNA) where: Base-Base interactions energy: -595.103 where: short stacking energy: -245.875 Base-Backbone interact. energy: -0.760 local terms energy: -272.215900 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1051.660260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.660260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.660260 (E_RNA) where: Base-Base interactions energy: -607.321 where: short stacking energy: -246.358 Base-Backbone interact. energy: -1.162 local terms energy: -263.177278 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1005.764673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.764673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.564673 (E_RNA) where: Base-Base interactions energy: -573.454 where: short stacking energy: -240.957 Base-Backbone interact. energy: 2.353 local terms energy: -256.463927 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: -178.200 (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: 173 Temperature: 1.050000 Total energy: -984.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.980444 (E_RNA) where: Base-Base interactions energy: -566.655 where: short stacking energy: -241.363 Base-Backbone interact. energy: -0.729 local terms energy: -237.596238 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: -180.000 (S_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: 173 Temperature: 1.100000 Total energy: -977.164760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.164760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.964760 (E_RNA) where: Base-Base interactions energy: -557.386 where: short stacking energy: -221.964 Base-Backbone interact. energy: 2.077 local terms energy: -243.655787 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: -178.200 (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: 173 Temperature: 1.150000 Total energy: -959.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.062843 (E_RNA) where: Base-Base interactions energy: -550.403 where: short stacking energy: -229.245 Base-Backbone interact. energy: -0.699 local terms energy: -229.960118 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: -178.200 (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: 173 Temperature: 1.200000 Total energy: -961.099994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.099994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.899994 (E_RNA) where: Base-Base interactions energy: -543.196 where: short stacking energy: -220.512 Base-Backbone interact. energy: -2.423 local terms energy: -237.281143 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -178.200 (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: 173 Temperature: 1.250000 Total energy: -922.350251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.350251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.350251 (E_RNA) where: Base-Base interactions energy: -522.049 where: short stacking energy: -215.240 Base-Backbone interact. energy: 0.039 local terms energy: -220.340540 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -894.629971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.629971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.029971 (E_RNA) where: Base-Base interactions energy: -520.144 where: short stacking energy: -207.560 Base-Backbone interact. energy: -0.214 local terms energy: -199.672325 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -53.303 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -877.224964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.224964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.824964 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -196.428 Base-Backbone interact. energy: -0.719 local terms energy: -216.493229 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: -176.400 (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: 174 Temperature: 0.900000 Total energy: -1022.114244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.114244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.114244 (E_RNA) where: Base-Base interactions energy: -590.447 where: short stacking energy: -249.782 Base-Backbone interact. energy: -0.673 local terms energy: -250.994197 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1030.118576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.118576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.518576 (E_RNA) where: Base-Base interactions energy: -597.555 where: short stacking energy: -246.470 Base-Backbone interact. energy: -1.942 local terms energy: -256.021242 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1013.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.928492 (E_RNA) where: Base-Base interactions energy: -582.605 where: short stacking energy: -248.031 Base-Backbone interact. energy: -1.781 local terms energy: -250.542865 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: -178.200 (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: 174 Temperature: 1.050000 Total energy: -997.060062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.060062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.060062 (E_RNA) where: Base-Base interactions energy: -548.098 where: short stacking energy: -222.735 Base-Backbone interact. energy: -1.121 local terms energy: -267.840636 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -70.449 Dist. restrs. and SS energy: -180.000 (S_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: 174 Temperature: 1.100000 Total energy: -961.134609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.134609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.934609 (E_RNA) where: Base-Base interactions energy: -541.135 where: short stacking energy: -230.428 Base-Backbone interact. energy: -1.668 local terms energy: -240.132020 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: -178.200 (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: 174 Temperature: 1.150000 Total energy: -962.299063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.299063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.899063 (E_RNA) where: Base-Base interactions energy: -554.634 where: short stacking energy: -225.995 Base-Backbone interact. energy: -2.519 local terms energy: -228.745846 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -63.954 Dist. restrs. and SS energy: -176.400 (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: 174 Temperature: 1.200000 Total energy: -941.268005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.268005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.868005 (E_RNA) where: Base-Base interactions energy: -533.731 where: short stacking energy: -216.055 Base-Backbone interact. energy: -2.169 local terms energy: -228.967515 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: -176.400 (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: 174 Temperature: 1.250000 Total energy: -934.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.652984 (E_RNA) where: Base-Base interactions energy: -553.773 where: short stacking energy: -226.787 Base-Backbone interact. energy: -0.666 local terms energy: -202.214235 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: -178.200 (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: 174 Temperature: 1.300000 Total energy: -896.962736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.962736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.362736 (E_RNA) where: Base-Base interactions energy: -518.737 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.678 local terms energy: -202.947247 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -865.452950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.452950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.252950 (E_RNA) where: Base-Base interactions energy: -496.515 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.004 local terms energy: -199.733654 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: -169.200 (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: 175 Temperature: 0.900000 Total energy: -1044.659911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.659911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.659911 (E_RNA) where: Base-Base interactions energy: -594.746 where: short stacking energy: -258.455 Base-Backbone interact. energy: -0.461 local terms energy: -269.452952 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1033.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.042134 (E_RNA) where: Base-Base interactions energy: -584.851 where: short stacking energy: -255.894 Base-Backbone interact. energy: -2.372 local terms energy: -265.818870 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1018.080243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.080243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.680243 (E_RNA) where: Base-Base interactions energy: -585.654 where: short stacking energy: -240.768 Base-Backbone interact. energy: 0.843 local terms energy: -256.869053 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: -176.400 (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: 175 Temperature: 1.050000 Total energy: -991.310548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.310548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.110548 (E_RNA) where: Base-Base interactions energy: -559.857 where: short stacking energy: -238.180 Base-Backbone interact. energy: -1.147 local terms energy: -252.106598 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -986.265478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.265478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.065478 (E_RNA) where: Base-Base interactions energy: -552.532 where: short stacking energy: -236.429 Base-Backbone interact. energy: -1.005 local terms energy: -254.529174 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: -178.200 (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: 175 Temperature: 1.150000 Total energy: -959.372391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.372391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.972391 (E_RNA) where: Base-Base interactions energy: -531.671 where: short stacking energy: -227.485 Base-Backbone interact. energy: -0.135 local terms energy: -251.166214 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: -176.400 (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: 175 Temperature: 1.200000 Total energy: -930.878203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.878203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.678203 (E_RNA) where: Base-Base interactions energy: -529.980 where: short stacking energy: -219.243 Base-Backbone interact. energy: -0.536 local terms energy: -222.162558 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: -178.200 (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: -932.241958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.241958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.841958 (E_RNA) where: Base-Base interactions energy: -528.117 where: short stacking energy: -213.010 Base-Backbone interact. energy: -1.502 local terms energy: -226.222448 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: -176.400 (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: 175 Temperature: 1.300000 Total energy: -906.588948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.588948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.388948 (E_RNA) where: Base-Base interactions energy: -522.695 where: short stacking energy: -207.145 Base-Backbone interact. energy: -0.762 local terms energy: -204.932323 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: -178.200 (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: 175 Temperature: 1.350000 Total energy: -876.189928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.789928 (E_RNA) where: Base-Base interactions energy: -505.958 where: short stacking energy: -207.395 Base-Backbone interact. energy: -0.265 local terms energy: -193.567093 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1044.220888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.220888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.220888 (E_RNA) where: Base-Base interactions energy: -598.265 where: short stacking energy: -256.078 Base-Backbone interact. energy: -1.644 local terms energy: -264.311474 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1038.813029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.813029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.813029 (E_RNA) where: Base-Base interactions energy: -595.623 where: short stacking energy: -245.481 Base-Backbone interact. energy: -0.495 local terms energy: -262.694336 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -76.054 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1016.588761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.588761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.388761 (E_RNA) where: Base-Base interactions energy: -572.737 where: short stacking energy: -237.489 Base-Backbone interact. energy: -0.917 local terms energy: -264.734189 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: -178.200 (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: 176 Temperature: 1.050000 Total energy: -999.599168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.599168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.399168 (E_RNA) where: Base-Base interactions energy: -568.148 where: short stacking energy: -244.899 Base-Backbone interact. energy: -0.735 local terms energy: -252.516443 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -69.913 Dist. restrs. and SS energy: -178.200 (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: 176 Temperature: 1.100000 Total energy: -959.552529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.552529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.152529 (E_RNA) where: Base-Base interactions energy: -539.626 where: short stacking energy: -216.127 Base-Backbone interact. energy: -1.248 local terms energy: -242.278657 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: -176.400 (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: -950.538910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.538910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.338910 (E_RNA) where: Base-Base interactions energy: -530.609 where: short stacking energy: -221.527 Base-Backbone interact. energy: -0.715 local terms energy: -241.015303 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: -178.200 (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: 176 Temperature: 1.200000 Total energy: -957.096064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.096064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.096064 (E_RNA) where: Base-Base interactions energy: -537.463 where: short stacking energy: -205.278 Base-Backbone interact. energy: -1.009 local terms energy: -238.623897 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -926.258116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.258116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.258116 (E_RNA) where: Base-Base interactions energy: -520.885 where: short stacking energy: -206.314 Base-Backbone interact. energy: 0.379 local terms energy: -234.752836 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -171.000 (S_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: 176 Temperature: 1.300000 Total energy: -911.408830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.408830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.408830 (E_RNA) where: Base-Base interactions energy: -513.085 where: short stacking energy: -216.377 Base-Backbone interact. energy: -1.993 local terms energy: -216.330563 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -863.615728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.615728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.415728 (E_RNA) where: Base-Base interactions energy: -492.183 where: short stacking energy: -201.606 Base-Backbone interact. energy: -0.666 local terms energy: -192.565978 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1044.354475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.354475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.954475 (E_RNA) where: Base-Base interactions energy: -605.221 where: short stacking energy: -238.383 Base-Backbone interact. energy: -2.182 local terms energy: -260.550973 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: -176.400 (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: 177 Temperature: 0.950000 Total energy: -1031.645975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.645975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.245975 (E_RNA) where: Base-Base interactions energy: -597.199 where: short stacking energy: -249.821 Base-Backbone interact. energy: -0.364 local terms energy: -257.682867 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -71.960 Dist. restrs. and SS energy: -176.400 (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: 177 Temperature: 1.000000 Total energy: -1009.274774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.274774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.274774 (E_RNA) where: Base-Base interactions energy: -573.831 where: short stacking energy: -245.390 Base-Backbone interact. energy: 1.278 local terms energy: -256.722011 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: -180.000 (S_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: 177 Temperature: 1.050000 Total energy: -999.966015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.766015 (E_RNA) where: Base-Base interactions energy: -554.009 where: short stacking energy: -237.389 Base-Backbone interact. energy: -1.303 local terms energy: -266.453778 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: -178.200 (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: 177 Temperature: 1.100000 Total energy: -976.586072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.586072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.186072 (E_RNA) where: Base-Base interactions energy: -552.656 where: short stacking energy: -227.554 Base-Backbone interact. energy: -1.320 local terms energy: -246.209362 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: -176.400 (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: 177 Temperature: 1.150000 Total energy: -959.843354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.843354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.843354 (E_RNA) where: Base-Base interactions energy: -547.925 where: short stacking energy: -230.233 Base-Backbone interact. energy: -0.219 local terms energy: -240.699214 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: -171.000 (S_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: -940.159431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.159431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.159431 (E_RNA) where: Base-Base interactions energy: -528.065 where: short stacking energy: -216.917 Base-Backbone interact. energy: -0.549 local terms energy: -240.545680 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -918.743917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.743917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.943917 (E_RNA) where: Base-Base interactions energy: -537.280 where: short stacking energy: -208.284 Base-Backbone interact. energy: -1.430 local terms energy: -207.233379 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: -172.800 (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: 177 Temperature: 1.300000 Total energy: -890.511910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.511910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.911910 (E_RNA) where: Base-Base interactions energy: -515.711 where: short stacking energy: -193.324 Base-Backbone interact. energy: -1.122 local terms energy: -199.079118 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -864.582303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.582303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.182303 (E_RNA) where: Base-Base interactions energy: -489.879 where: short stacking energy: -191.581 Base-Backbone interact. energy: -0.699 local terms energy: -197.604050 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1043.001797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.001797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.001797 (E_RNA) where: Base-Base interactions energy: -587.246 where: short stacking energy: -238.359 Base-Backbone interact. energy: -1.783 local terms energy: -273.972426 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1039.248885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.248885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.248885 (E_RNA) where: Base-Base interactions energy: -613.310 where: short stacking energy: -261.872 Base-Backbone interact. energy: 0.775 local terms energy: -246.714107 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1024.303662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.303662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.303662 (E_RNA) where: Base-Base interactions energy: -583.131 where: short stacking energy: -241.684 Base-Backbone interact. energy: -2.166 local terms energy: -259.005847 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: -180.000 (S_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: 178 Temperature: 1.050000 Total energy: -990.701460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.701460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.501460 (E_RNA) where: Base-Base interactions energy: -562.543 where: short stacking energy: -222.535 Base-Backbone interact. energy: -2.157 local terms energy: -247.802085 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: -178.200 (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: 178 Temperature: 1.100000 Total energy: -980.409850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.409850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.409850 (E_RNA) where: Base-Base interactions energy: -558.188 where: short stacking energy: -231.998 Base-Backbone interact. energy: 0.778 local terms energy: -242.999398 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: -180.000 (S_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: -944.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.685810 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -224.865 Base-Backbone interact. energy: -0.851 local terms energy: -234.175265 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -929.593494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.593494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.193494 (E_RNA) where: Base-Base interactions energy: -529.622 where: short stacking energy: -215.158 Base-Backbone interact. energy: -0.059 local terms energy: -232.512824 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: -167.400 (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: 178 Temperature: 1.250000 Total energy: -939.790446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.790446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.790446 (E_RNA) where: Base-Base interactions energy: -530.993 where: short stacking energy: -220.404 Base-Backbone interact. energy: -1.494 local terms energy: -236.302883 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: -171.000 (S_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: 178 Temperature: 1.300000 Total energy: -914.133715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.133715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.133715 (E_RNA) where: Base-Base interactions energy: -514.928 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.329 local terms energy: -218.877272 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -858.975695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.975695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.575695 (E_RNA) where: Base-Base interactions energy: -482.726 where: short stacking energy: -205.923 Base-Backbone interact. energy: -0.969 local terms energy: -207.880891 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1051.771861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.771861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.371861 (E_RNA) where: Base-Base interactions energy: -609.666 where: short stacking energy: -256.391 Base-Backbone interact. energy: 0.237 local terms energy: -265.942489 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: -176.400 (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: 179 Temperature: 0.950000 Total energy: -1027.020259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.020259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.020259 (E_RNA) where: Base-Base interactions energy: -586.831 where: short stacking energy: -247.877 Base-Backbone interact. energy: 1.139 local terms energy: -261.328598 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1020.690290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.690290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.090290 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -236.674 Base-Backbone interact. energy: -1.060 local terms energy: -263.234667 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -66.648 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -998.742431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.742431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.542431 (E_RNA) where: Base-Base interactions energy: -577.574 where: short stacking energy: -241.045 Base-Backbone interact. energy: -1.344 local terms energy: -241.624116 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: -178.200 (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: 179 Temperature: 1.100000 Total energy: -962.095190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.095190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.895190 (E_RNA) where: Base-Base interactions energy: -535.558 where: short stacking energy: -221.944 Base-Backbone interact. energy: 2.891 local terms energy: -251.228388 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: -178.200 (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: 179 Temperature: 1.150000 Total energy: -942.446195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.446195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.646195 (E_RNA) where: Base-Base interactions energy: -558.531 where: short stacking energy: -224.230 Base-Backbone interact. energy: -1.781 local terms energy: -209.334098 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -172.800 (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: 179 Temperature: 1.200000 Total energy: -923.171090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.171090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.771090 (E_RNA) where: Base-Base interactions energy: -532.018 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.806 local terms energy: -213.947352 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: -176.400 (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: 179 Temperature: 1.250000 Total energy: -914.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.719468 (E_RNA) where: Base-Base interactions energy: -524.877 where: short stacking energy: -214.288 Base-Backbone interact. energy: -2.276 local terms energy: -210.566833 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: -176.400 (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: 179 Temperature: 1.300000 Total energy: -897.714744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.714744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.714744 (E_RNA) where: Base-Base interactions energy: -502.116 where: short stacking energy: -197.949 Base-Backbone interact. energy: -0.387 local terms energy: -215.212315 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -861.219513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.219513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.619513 (E_RNA) where: Base-Base interactions energy: -477.742 where: short stacking energy: -189.452 Base-Backbone interact. energy: -0.816 local terms energy: -208.061227 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1050.042485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.042485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.042485 (E_RNA) where: Base-Base interactions energy: -593.764 where: short stacking energy: -243.566 Base-Backbone interact. energy: 0.114 local terms energy: -276.392184 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1026.024973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.024973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.624973 (E_RNA) where: Base-Base interactions energy: -580.347 where: short stacking energy: -240.834 Base-Backbone interact. energy: -2.674 local terms energy: -266.604760 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -176.400 (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: 180 Temperature: 1.000000 Total energy: -996.502877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.502877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.302877 (E_RNA) where: Base-Base interactions energy: -575.349 where: short stacking energy: -231.998 Base-Backbone interact. energy: -0.870 local terms energy: -242.083793 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -178.200 (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: 180 Temperature: 1.050000 Total energy: -1000.820247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.820247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.420247 (E_RNA) where: Base-Base interactions energy: -592.067 where: short stacking energy: -241.460 Base-Backbone interact. energy: -1.431 local terms energy: -230.922239 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: -176.400 (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: 180 Temperature: 1.100000 Total energy: -959.101186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.101186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.501186 (E_RNA) where: Base-Base interactions energy: -543.920 where: short stacking energy: -220.036 Base-Backbone interact. energy: -0.502 local terms energy: -240.079252 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: -174.600 (S_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: 180 Temperature: 1.150000 Total energy: -954.753490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.753490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.153490 (E_RNA) where: Base-Base interactions energy: -540.116 where: short stacking energy: -230.045 Base-Backbone interact. energy: -1.040 local terms energy: -238.997130 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -936.573750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.573750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.173750 (E_RNA) where: Base-Base interactions energy: -524.136 where: short stacking energy: -213.061 Base-Backbone interact. energy: -1.973 local terms energy: -234.065030 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: -176.400 (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: 180 Temperature: 1.250000 Total energy: -911.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.464676 (E_RNA) where: Base-Base interactions energy: -515.841 where: short stacking energy: -206.891 Base-Backbone interact. energy: -0.026 local terms energy: -215.597619 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -927.423936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.423936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.023936 (E_RNA) where: Base-Base interactions energy: -542.476 where: short stacking energy: -224.413 Base-Backbone interact. energy: -0.504 local terms energy: -208.043707 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -868.047536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.047536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.847536 (E_RNA) where: Base-Base interactions energy: -487.684 where: short stacking energy: -195.809 Base-Backbone interact. energy: -1.084 local terms energy: -201.080359 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1026.219136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.219136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.819136 (E_RNA) where: Base-Base interactions energy: -581.522 where: short stacking energy: -243.746 Base-Backbone interact. energy: -0.299 local terms energy: -267.997999 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: -176.400 (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: 181 Temperature: 0.950000 Total energy: -1015.263093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.263093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.263093 (E_RNA) where: Base-Base interactions energy: -572.051 where: short stacking energy: -243.207 Base-Backbone interact. energy: 0.037 local terms energy: -263.249023 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: -180.000 (S_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: 181 Temperature: 1.000000 Total energy: -1020.564820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.564820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.564820 (E_RNA) where: Base-Base interactions energy: -593.532 where: short stacking energy: -245.416 Base-Backbone interact. energy: 1.721 local terms energy: -248.754020 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -995.361497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.361497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.161497 (E_RNA) where: Base-Base interactions energy: -571.963 where: short stacking energy: -227.489 Base-Backbone interact. energy: -1.866 local terms energy: -243.331629 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: -178.200 (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: 181 Temperature: 1.100000 Total energy: -969.656969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.656969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.056969 (E_RNA) where: Base-Base interactions energy: -544.164 where: short stacking energy: -214.506 Base-Backbone interact. energy: -0.763 local terms energy: -250.129506 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -942.108687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.108687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.108687 (E_RNA) where: Base-Base interactions energy: -543.082 where: short stacking energy: -222.267 Base-Backbone interact. energy: -1.576 local terms energy: -217.450770 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: -180.000 (S_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: 181 Temperature: 1.200000 Total energy: -941.623871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.623871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.623871 (E_RNA) where: Base-Base interactions energy: -545.624 where: short stacking energy: -225.708 Base-Backbone interact. energy: -1.535 local terms energy: -214.465103 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -932.738509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.738509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.938509 (E_RNA) where: Base-Base interactions energy: -524.589 where: short stacking energy: -210.167 Base-Backbone interact. energy: -1.216 local terms energy: -234.133691 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -41.803 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: -172.800 (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: 181 Temperature: 1.300000 Total energy: -886.201459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.201459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.601459 (E_RNA) where: Base-Base interactions energy: -491.425 where: short stacking energy: -201.272 Base-Backbone interact. energy: -0.944 local terms energy: -219.231866 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: -174.600 (S_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: 181 Temperature: 1.350000 Total energy: -866.305070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.305070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.305070 (E_RNA) where: Base-Base interactions energy: -494.226 where: short stacking energy: -204.133 Base-Backbone interact. energy: 1.811 local terms energy: -202.890336 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1041.431027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.431027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.231027 (E_RNA) where: Base-Base interactions energy: -584.246 where: short stacking energy: -251.337 Base-Backbone interact. energy: -1.637 local terms energy: -277.348416 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: -178.200 (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: 182 Temperature: 0.950000 Total energy: -1020.520555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.520555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.320555 (E_RNA) where: Base-Base interactions energy: -575.390 where: short stacking energy: -239.631 Base-Backbone interact. energy: -0.458 local terms energy: -266.472261 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: -178.200 (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: 182 Temperature: 1.000000 Total energy: -1018.115545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.115545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.115545 (E_RNA) where: Base-Base interactions energy: -590.187 where: short stacking energy: -249.394 Base-Backbone interact. energy: -0.505 local terms energy: -247.423420 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -990.206551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.206551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.806551 (E_RNA) where: Base-Base interactions energy: -565.603 where: short stacking energy: -238.832 Base-Backbone interact. energy: -1.432 local terms energy: -246.771739 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: -176.400 (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: 182 Temperature: 1.100000 Total energy: -956.519087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.519087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.919087 (E_RNA) where: Base-Base interactions energy: -557.669 where: short stacking energy: -237.688 Base-Backbone interact. energy: -0.356 local terms energy: -223.893914 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -955.511030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.511030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.311030 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -217.833 Base-Backbone interact. energy: -1.007 local terms energy: -229.101614 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: -178.200 (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: 182 Temperature: 1.200000 Total energy: -933.079806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.079806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.079806 (E_RNA) where: Base-Base interactions energy: -513.966 where: short stacking energy: -199.893 Base-Backbone interact. energy: -1.065 local terms energy: -238.048730 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: -180.000 (S_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: -945.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.017912 (E_RNA) where: Base-Base interactions energy: -572.294 where: short stacking energy: -228.639 Base-Backbone interact. energy: -1.075 local terms energy: -204.648320 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: -167.400 (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: 182 Temperature: 1.300000 Total energy: -871.312261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.312261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.312261 (E_RNA) where: Base-Base interactions energy: -498.505 where: short stacking energy: -189.944 Base-Backbone interact. energy: 0.220 local terms energy: -202.027709 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: -171.000 (S_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: 182 Temperature: 1.350000 Total energy: -879.175392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.175392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.575392 (E_RNA) where: Base-Base interactions energy: -491.087 where: short stacking energy: -196.558 Base-Backbone interact. energy: -1.295 local terms energy: -212.192701 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1049.018420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.018420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.018420 (E_RNA) where: Base-Base interactions energy: -602.644 where: short stacking energy: -258.963 Base-Backbone interact. energy: -0.651 local terms energy: -265.723505 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1030.449219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.449219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.449219 (E_RNA) where: Base-Base interactions energy: -593.728 where: short stacking energy: -243.230 Base-Backbone interact. energy: -0.501 local terms energy: -256.220141 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1000.777417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.777417 (E_RNA) where: Base-Base interactions energy: -572.042 where: short stacking energy: -224.882 Base-Backbone interact. energy: -1.712 local terms energy: -247.023789 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -180.000 (S_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: 183 Temperature: 1.050000 Total energy: -983.821277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.821277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.221277 (E_RNA) where: Base-Base interactions energy: -569.123 where: short stacking energy: -245.696 Base-Backbone interact. energy: -0.803 local terms energy: -239.295087 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -977.426909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.426909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.226909 (E_RNA) where: Base-Base interactions energy: -554.857 where: short stacking energy: -226.683 Base-Backbone interact. energy: -0.575 local terms energy: -243.795345 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -178.200 (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: 183 Temperature: 1.150000 Total energy: -963.235827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.235827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.035827 (E_RNA) where: Base-Base interactions energy: -552.503 where: short stacking energy: -227.600 Base-Backbone interact. energy: -0.616 local terms energy: -231.916817 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: -178.200 (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: 183 Temperature: 1.200000 Total energy: -936.551348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.551348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.551348 (E_RNA) where: Base-Base interactions energy: -538.705 where: short stacking energy: -214.715 Base-Backbone interact. energy: -0.658 local terms energy: -217.187996 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: -180.000 (S_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: 183 Temperature: 1.250000 Total energy: -926.251214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.251214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.451214 (E_RNA) where: Base-Base interactions energy: -542.118 where: short stacking energy: -221.523 Base-Backbone interact. energy: -1.078 local terms energy: -210.255126 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: -172.800 (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: 183 Temperature: 1.300000 Total energy: -879.305302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.305302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.705302 (E_RNA) where: Base-Base interactions energy: -502.706 where: short stacking energy: -204.142 Base-Backbone interact. energy: -0.044 local terms energy: -201.955347 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: -174.600 (S_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: 183 Temperature: 1.350000 Total energy: -893.944500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.944500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.344500 (E_RNA) where: Base-Base interactions energy: -506.488 where: short stacking energy: -201.392 Base-Backbone interact. energy: 0.744 local terms energy: -213.600401 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1032.566241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.566241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.566241 (E_RNA) where: Base-Base interactions energy: -585.009 where: short stacking energy: -255.726 Base-Backbone interact. energy: -0.400 local terms energy: -267.157520 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1022.618830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.618830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.418830 (E_RNA) where: Base-Base interactions energy: -577.390 where: short stacking energy: -244.200 Base-Backbone interact. energy: -2.949 local terms energy: -264.080260 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: -178.200 (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: 184 Temperature: 1.000000 Total energy: -1004.767498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.767498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.767498 (E_RNA) where: Base-Base interactions energy: -571.194 where: short stacking energy: -235.058 Base-Backbone interact. energy: -0.941 local terms energy: -252.631814 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: -180.000 (S_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: 184 Temperature: 1.050000 Total energy: -989.750210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.750210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.550210 (E_RNA) where: Base-Base interactions energy: -559.228 where: short stacking energy: -241.242 Base-Backbone interact. energy: -1.237 local terms energy: -251.085364 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: -178.200 (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: 184 Temperature: 1.100000 Total energy: -978.157964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.157964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.157964 (E_RNA) where: Base-Base interactions energy: -581.146 where: short stacking energy: -240.502 Base-Backbone interact. energy: -3.306 local terms energy: -213.705517 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -953.421823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.421823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.421823 (E_RNA) where: Base-Base interactions energy: -548.885 where: short stacking energy: -226.357 Base-Backbone interact. energy: 0.156 local terms energy: -224.692968 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: -180.000 (S_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: 184 Temperature: 1.200000 Total energy: -919.280174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.280174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.280174 (E_RNA) where: Base-Base interactions energy: -526.548 where: short stacking energy: -196.171 Base-Backbone interact. energy: 1.718 local terms energy: -223.449944 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -923.772669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.772669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.572669 (E_RNA) where: Base-Base interactions energy: -553.224 where: short stacking energy: -217.847 Base-Backbone interact. energy: -0.354 local terms energy: -191.994786 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: -178.200 (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: 184 Temperature: 1.300000 Total energy: -898.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.133901 (E_RNA) where: Base-Base interactions energy: -514.664 where: short stacking energy: -212.324 Base-Backbone interact. energy: -1.747 local terms energy: -203.722718 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -855.914090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.914090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.714090 (E_RNA) where: Base-Base interactions energy: -484.017 where: short stacking energy: -193.101 Base-Backbone interact. energy: -1.587 local terms energy: -192.109435 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: -178.200 (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: 185 Temperature: 0.900000 Total energy: -1045.630582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.630582 (E_RNA) where: Base-Base interactions energy: -600.053 where: short stacking energy: -245.693 Base-Backbone interact. energy: -0.939 local terms energy: -264.638115 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: -180.000 (S_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: 185 Temperature: 0.950000 Total energy: -1015.752433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.752433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.552433 (E_RNA) where: Base-Base interactions energy: -574.414 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.341 local terms energy: -262.797104 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: -178.200 (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: 185 Temperature: 1.000000 Total energy: -999.897331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.897331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.697331 (E_RNA) where: Base-Base interactions energy: -576.576 where: short stacking energy: -238.966 Base-Backbone interact. energy: -1.446 local terms energy: -243.675722 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: -178.200 (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: 185 Temperature: 1.050000 Total energy: -994.565803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.565803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.765803 (E_RNA) where: Base-Base interactions energy: -570.413 where: short stacking energy: -242.016 Base-Backbone interact. energy: 0.831 local terms energy: -252.183449 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -979.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.005386 (E_RNA) where: Base-Base interactions energy: -559.687 where: short stacking energy: -235.229 Base-Backbone interact. energy: -2.597 local terms energy: -240.722270 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: -176.400 (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: 185 Temperature: 1.150000 Total energy: -956.477795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.477795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.077795 (E_RNA) where: Base-Base interactions energy: -556.631 where: short stacking energy: -223.082 Base-Backbone interact. energy: -0.610 local terms energy: -222.836830 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: -176.400 (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: 185 Temperature: 1.200000 Total energy: -942.236331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.436331 (E_RNA) where: Base-Base interactions energy: -539.119 where: short stacking energy: -206.997 Base-Backbone interact. energy: -0.766 local terms energy: -229.551344 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -917.407903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.407903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.207903 (E_RNA) where: Base-Base interactions energy: -531.876 where: short stacking energy: -207.326 Base-Backbone interact. energy: -1.264 local terms energy: -206.068106 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: -178.200 (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: 185 Temperature: 1.300000 Total energy: -904.458909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.258909 (E_RNA) where: Base-Base interactions energy: -525.691 where: short stacking energy: -210.681 Base-Backbone interact. energy: -0.397 local terms energy: -200.171792 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: -178.200 (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: 185 Temperature: 1.350000 Total energy: -839.713755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.313755 (E_RNA) where: Base-Base interactions energy: -474.738 where: short stacking energy: -187.055 Base-Backbone interact. energy: -1.419 local terms energy: -196.157347 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: -167.400 (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: 186 Temperature: 0.900000 Total energy: -1044.209091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.209091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.009091 (E_RNA) where: Base-Base interactions energy: -591.274 where: short stacking energy: -253.527 Base-Backbone interact. energy: -0.603 local terms energy: -274.131893 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -178.200 (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: 186 Temperature: 0.950000 Total energy: -1042.901608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.901608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.701608 (E_RNA) where: Base-Base interactions energy: -598.168 where: short stacking energy: -240.085 Base-Backbone interact. energy: -4.033 local terms energy: -262.500606 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: -178.200 (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: 186 Temperature: 1.000000 Total energy: -1007.879477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.879477 (E_RNA) where: Base-Base interactions energy: -573.685 where: short stacking energy: -241.703 Base-Backbone interact. energy: -0.589 local terms energy: -253.605935 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: -180.000 (S_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: 186 Temperature: 1.050000 Total energy: -973.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.309476 (E_RNA) where: Base-Base interactions energy: -553.897 where: short stacking energy: -233.109 Base-Backbone interact. energy: -0.205 local terms energy: -243.206895 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: -176.400 (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: 186 Temperature: 1.100000 Total energy: -980.555247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.555247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.355247 (E_RNA) where: Base-Base interactions energy: -560.407 where: short stacking energy: -235.807 Base-Backbone interact. energy: -1.160 local terms energy: -240.787858 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -178.200 (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: 186 Temperature: 1.150000 Total energy: -978.755749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.755749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.355749 (E_RNA) where: Base-Base interactions energy: -558.407 where: short stacking energy: -228.067 Base-Backbone interact. energy: -0.771 local terms energy: -243.178098 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: -176.400 (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: 186 Temperature: 1.200000 Total energy: -923.085238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.085238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.085238 (E_RNA) where: Base-Base interactions energy: -518.951 where: short stacking energy: -203.340 Base-Backbone interact. energy: -0.919 local terms energy: -223.215519 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -892.756213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.756213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.356213 (E_RNA) where: Base-Base interactions energy: -504.780 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.894 local terms energy: -210.682683 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: -176.400 (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: 186 Temperature: 1.300000 Total energy: -900.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.992310 (E_RNA) where: Base-Base interactions energy: -508.751 where: short stacking energy: -208.693 Base-Backbone interact. energy: 0.408 local terms energy: -213.649696 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -879.430091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.430091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.230091 (E_RNA) where: Base-Base interactions energy: -473.536 where: short stacking energy: -184.397 Base-Backbone interact. energy: -0.467 local terms energy: -236.227028 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: -169.200 (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: 187 Temperature: 0.900000 Total energy: -1044.071531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.071531 (E_RNA) where: Base-Base interactions energy: -607.728 where: short stacking energy: -255.585 Base-Backbone interact. energy: -1.452 local terms energy: -254.890687 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1023.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.515172 (E_RNA) where: Base-Base interactions energy: -573.528 where: short stacking energy: -248.803 Base-Backbone interact. energy: 1.285 local terms energy: -273.272169 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: -178.200 (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: 187 Temperature: 1.000000 Total energy: -1024.957710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.957710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.957710 (E_RNA) where: Base-Base interactions energy: -589.391 where: short stacking energy: -253.208 Base-Backbone interact. energy: -1.056 local terms energy: -254.510815 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1006.102509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.102509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.702509 (E_RNA) where: Base-Base interactions energy: -579.720 where: short stacking energy: -244.018 Base-Backbone interact. energy: -0.531 local terms energy: -249.450659 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: -176.400 (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: 187 Temperature: 1.100000 Total energy: -956.926684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.926684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.126684 (E_RNA) where: Base-Base interactions energy: -542.409 where: short stacking energy: -224.701 Base-Backbone interact. energy: -1.441 local terms energy: -240.276931 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -962.700322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.700322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.500322 (E_RNA) where: Base-Base interactions energy: -542.412 where: short stacking energy: -223.044 Base-Backbone interact. energy: -2.155 local terms energy: -239.933091 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: -178.200 (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: 187 Temperature: 1.200000 Total energy: -954.508076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.508076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.508076 (E_RNA) where: Base-Base interactions energy: -545.293 where: short stacking energy: -207.552 Base-Backbone interact. energy: -2.369 local terms energy: -235.846017 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: -171.000 (S_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: 187 Temperature: 1.250000 Total energy: -917.654199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.654199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.454199 (E_RNA) where: Base-Base interactions energy: -544.852 where: short stacking energy: -218.483 Base-Backbone interact. energy: -0.244 local terms energy: -194.358267 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: -178.200 (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: 187 Temperature: 1.300000 Total energy: -870.846156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.846156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.846156 (E_RNA) where: Base-Base interactions energy: -520.184 where: short stacking energy: -209.676 Base-Backbone interact. energy: 0.701 local terms energy: -180.362679 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -854.262172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.262172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.462172 (E_RNA) where: Base-Base interactions energy: -470.854 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.005 local terms energy: -210.603520 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: -172.800 (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: 188 Temperature: 0.900000 Total energy: -1057.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.733742 (E_RNA) where: Base-Base interactions energy: -605.509 where: short stacking energy: -264.392 Base-Backbone interact. energy: 2.611 local terms energy: -274.835114 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -74.013 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1026.141300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.141300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.941300 (E_RNA) where: Base-Base interactions energy: -570.028 where: short stacking energy: -236.874 Base-Backbone interact. energy: -1.905 local terms energy: -276.007783 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: -178.200 (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: 188 Temperature: 1.000000 Total energy: -1001.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.548787 (E_RNA) where: Base-Base interactions energy: -581.448 where: short stacking energy: -243.824 Base-Backbone interact. energy: -1.524 local terms energy: -242.576839 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: -176.400 (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: 188 Temperature: 1.050000 Total energy: -993.863730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.863730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.863730 (E_RNA) where: Base-Base interactions energy: -559.995 where: short stacking energy: -231.801 Base-Backbone interact. energy: -1.018 local terms energy: -252.850271 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -968.549194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.549194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.149194 (E_RNA) where: Base-Base interactions energy: -550.323 where: short stacking energy: -220.401 Base-Backbone interact. energy: -0.771 local terms energy: -241.055030 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: -176.400 (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: 188 Temperature: 1.150000 Total energy: -940.505124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.505124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.305124 (E_RNA) where: Base-Base interactions energy: -523.553 where: short stacking energy: -216.971 Base-Backbone interact. energy: 0.151 local terms energy: -238.903691 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: -178.200 (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: -944.768502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.768502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.968502 (E_RNA) where: Base-Base interactions energy: -542.529 where: short stacking energy: -220.968 Base-Backbone interact. energy: -0.928 local terms energy: -228.511838 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: -172.800 (S_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: 188 Temperature: 1.250000 Total energy: -925.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.748237 (E_RNA) where: Base-Base interactions energy: -519.084 where: short stacking energy: -214.308 Base-Backbone interact. energy: -0.048 local terms energy: -231.615789 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: -174.600 (S_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: 188 Temperature: 1.300000 Total energy: -878.057571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.057571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.657571 (E_RNA) where: Base-Base interactions energy: -494.015 where: short stacking energy: -198.543 Base-Backbone interact. energy: -1.265 local terms energy: -206.378385 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -839.136003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.136003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.936003 (E_RNA) where: Base-Base interactions energy: -474.886 where: short stacking energy: -183.575 Base-Backbone interact. energy: -0.453 local terms energy: -194.596302 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -169.200 (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: 189 Temperature: 0.900000 Total energy: -1045.306178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.306178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.306178 (E_RNA) where: Base-Base interactions energy: -593.971 where: short stacking energy: -257.126 Base-Backbone interact. energy: -1.759 local terms energy: -269.576185 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: -180.000 (S_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: 189 Temperature: 0.950000 Total energy: -1020.535052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.535052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.335052 (E_RNA) where: Base-Base interactions energy: -585.486 where: short stacking energy: -234.032 Base-Backbone interact. energy: -2.600 local terms energy: -254.249359 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -178.200 (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: 189 Temperature: 1.000000 Total energy: -1021.862263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.862263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.862263 (E_RNA) where: Base-Base interactions energy: -576.317 where: short stacking energy: -248.564 Base-Backbone interact. energy: -1.011 local terms energy: -264.534116 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -180.000 (S_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: 189 Temperature: 1.050000 Total energy: -991.929004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.929004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.529004 (E_RNA) where: Base-Base interactions energy: -574.935 where: short stacking energy: -237.053 Base-Backbone interact. energy: 1.519 local terms energy: -242.112645 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: -176.400 (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: 189 Temperature: 1.100000 Total energy: -957.910298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.910298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.510298 (E_RNA) where: Base-Base interactions energy: -536.486 where: short stacking energy: -218.655 Base-Backbone interact. energy: -1.662 local terms energy: -243.362421 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: -176.400 (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: 189 Temperature: 1.150000 Total energy: -949.490473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.490473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.490473 (E_RNA) where: Base-Base interactions energy: -533.240 where: short stacking energy: -225.635 Base-Backbone interact. energy: -1.551 local terms energy: -234.699423 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: -180.000 (S_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: 189 Temperature: 1.200000 Total energy: -933.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.244028 (E_RNA) where: Base-Base interactions energy: -540.838 where: short stacking energy: -219.663 Base-Backbone interact. energy: 0.058 local terms energy: -219.464268 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: -172.800 (S_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: 189 Temperature: 1.250000 Total energy: -925.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.038386 (E_RNA) where: Base-Base interactions energy: -524.759 where: short stacking energy: -201.230 Base-Backbone interact. energy: 1.022 local terms energy: -223.301090 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: -178.200 (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: 189 Temperature: 1.300000 Total energy: -896.092376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.092376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.292376 (E_RNA) where: Base-Base interactions energy: -516.257 where: short stacking energy: -202.695 Base-Backbone interact. energy: 0.800 local terms energy: -207.835845 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: -172.800 (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: 189 Temperature: 1.350000 Total energy: -834.085621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.085621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.285621 (E_RNA) where: Base-Base interactions energy: -461.574 where: short stacking energy: -181.937 Base-Backbone interact. energy: -0.600 local terms energy: -199.111386 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: -172.800 (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: 190 Temperature: 0.900000 Total energy: -1047.893738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.893738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.293738 (E_RNA) where: Base-Base interactions energy: -590.289 where: short stacking energy: -252.738 Base-Backbone interact. energy: -0.324 local terms energy: -282.681066 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: -174.600 (S_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: 190 Temperature: 0.950000 Total energy: -1018.928377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.328377 (E_RNA) where: Base-Base interactions energy: -582.065 where: short stacking energy: -246.220 Base-Backbone interact. energy: -2.483 local terms energy: -259.780404 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1011.395405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.395405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.395405 (E_RNA) where: Base-Base interactions energy: -577.721 where: short stacking energy: -258.993 Base-Backbone interact. energy: -1.648 local terms energy: -252.026443 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: -180.000 (S_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: 190 Temperature: 1.050000 Total energy: -997.474669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.474669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.274669 (E_RNA) where: Base-Base interactions energy: -560.311 where: short stacking energy: -238.036 Base-Backbone interact. energy: -0.696 local terms energy: -258.268510 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: -178.200 (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: 190 Temperature: 1.100000 Total energy: -957.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.809081 (E_RNA) where: Base-Base interactions energy: -535.932 where: short stacking energy: -205.594 Base-Backbone interact. energy: -0.372 local terms energy: -244.504858 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: -176.400 (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: 190 Temperature: 1.150000 Total energy: -943.608810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.608810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.808810 (E_RNA) where: Base-Base interactions energy: -534.717 where: short stacking energy: -222.758 Base-Backbone interact. energy: 0.750 local terms energy: -236.841620 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: -172.800 (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: 190 Temperature: 1.200000 Total energy: -930.061756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.061756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.861756 (E_RNA) where: Base-Base interactions energy: -514.637 where: short stacking energy: -207.729 Base-Backbone interact. energy: -0.593 local terms energy: -236.631902 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: -178.200 (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: 190 Temperature: 1.250000 Total energy: -931.939681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.939681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.939681 (E_RNA) where: Base-Base interactions energy: -519.785 where: short stacking energy: -212.124 Base-Backbone interact. energy: 1.754 local terms energy: -233.909527 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: -180.000 (S_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: 190 Temperature: 1.300000 Total energy: -910.563521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.563521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.963521 (E_RNA) where: Base-Base interactions energy: -518.550 where: short stacking energy: -219.762 Base-Backbone interact. energy: -1.049 local terms energy: -216.364140 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: -174.600 (S_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: 190 Temperature: 1.350000 Total energy: -867.187888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.187888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.787888 (E_RNA) where: Base-Base interactions energy: -503.370 where: short stacking energy: -200.364 Base-Backbone interact. energy: -1.303 local terms energy: -195.114988 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: -167.400 (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: 191 Temperature: 0.900000 Total energy: -1042.280676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.280676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.280676 (E_RNA) where: Base-Base interactions energy: -589.139 where: short stacking energy: -257.682 Base-Backbone interact. energy: -0.145 local terms energy: -272.996668 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1012.597089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.597089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.597089 (E_RNA) where: Base-Base interactions energy: -578.837 where: short stacking energy: -235.295 Base-Backbone interact. energy: -0.199 local terms energy: -253.560437 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: -180.000 (S_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: 191 Temperature: 1.000000 Total energy: -1006.428389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.428389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.228389 (E_RNA) where: Base-Base interactions energy: -571.029 where: short stacking energy: -240.145 Base-Backbone interact. energy: 2.209 local terms energy: -259.408037 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: -178.200 (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: 191 Temperature: 1.050000 Total energy: -987.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.448004 (E_RNA) where: Base-Base interactions energy: -547.368 where: short stacking energy: -224.130 Base-Backbone interact. energy: -1.919 local terms energy: -262.160971 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -972.741664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.741664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.741664 (E_RNA) where: Base-Base interactions energy: -549.815 where: short stacking energy: -230.078 Base-Backbone interact. energy: -2.018 local terms energy: -240.908658 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -956.166800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.166800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.166800 (E_RNA) where: Base-Base interactions energy: -542.199 where: short stacking energy: -228.070 Base-Backbone interact. energy: -1.034 local terms energy: -232.934375 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: -180.000 (S_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: 191 Temperature: 1.200000 Total energy: -936.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.927465 (E_RNA) where: Base-Base interactions energy: -528.796 where: short stacking energy: -216.373 Base-Backbone interact. energy: -0.332 local terms energy: -228.799366 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: -178.200 (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: 191 Temperature: 1.250000 Total energy: -925.315873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.315873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.715873 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -214.371 Base-Backbone interact. energy: -0.472 local terms energy: -239.710100 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: -174.600 (S_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: 191 Temperature: 1.300000 Total energy: -889.287655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.287655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.687655 (E_RNA) where: Base-Base interactions energy: -520.026 where: short stacking energy: -198.598 Base-Backbone interact. energy: -1.337 local terms energy: -193.325389 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: -174.600 (S_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: 191 Temperature: 1.350000 Total energy: -882.463141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.463141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.063141 (E_RNA) where: Base-Base interactions energy: -500.866 where: short stacking energy: -195.675 Base-Backbone interact. energy: -0.629 local terms energy: -204.568240 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: -176.400 (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: 192 Temperature: 0.900000 Total energy: -1037.357713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.357713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.357713 (E_RNA) where: Base-Base interactions energy: -578.367 where: short stacking energy: -243.136 Base-Backbone interact. energy: -0.490 local terms energy: -278.500663 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1025.678447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.678447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.078447 (E_RNA) where: Base-Base interactions energy: -592.314 where: short stacking energy: -242.411 Base-Backbone interact. energy: -0.528 local terms energy: -258.236439 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -976.568404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.568404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.568404 (E_RNA) where: Base-Base interactions energy: -540.375 where: short stacking energy: -216.033 Base-Backbone interact. energy: -1.800 local terms energy: -254.393504 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -981.900496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.900496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.500496 (E_RNA) where: Base-Base interactions energy: -561.541 where: short stacking energy: -246.675 Base-Backbone interact. energy: 1.372 local terms energy: -245.331930 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: -176.400 (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: 192 Temperature: 1.100000 Total energy: -966.585248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.585248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.585248 (E_RNA) where: Base-Base interactions energy: -541.753 where: short stacking energy: -204.299 Base-Backbone interact. energy: -0.598 local terms energy: -244.234283 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -959.032975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.032975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.032975 (E_RNA) where: Base-Base interactions energy: -559.078 where: short stacking energy: -219.714 Base-Backbone interact. energy: -0.409 local terms energy: -219.545081 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: -180.000 (S_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: 192 Temperature: 1.200000 Total energy: -932.740642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.740642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.740642 (E_RNA) where: Base-Base interactions energy: -515.029 where: short stacking energy: -211.103 Base-Backbone interact. energy: 1.829 local terms energy: -239.541367 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -180.000 (S_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: 192 Temperature: 1.250000 Total energy: -901.403878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.403878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.803878 (E_RNA) where: Base-Base interactions energy: -514.437 where: short stacking energy: -204.277 Base-Backbone interact. energy: -1.396 local terms energy: -210.971337 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: -174.600 (S_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: 192 Temperature: 1.300000 Total energy: -867.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.080762 (E_RNA) where: Base-Base interactions energy: -478.682 where: short stacking energy: -180.271 Base-Backbone interact. energy: 1.363 local terms energy: -213.762342 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: -176.400 (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: 192 Temperature: 1.350000 Total energy: -862.474699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.474699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.074699 (E_RNA) where: Base-Base interactions energy: -471.850 where: short stacking energy: -190.816 Base-Backbone interact. energy: -0.416 local terms energy: -213.808162 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: -176.400 (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: 193 Temperature: 0.900000 Total energy: -1040.872802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.872802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.872802 (E_RNA) where: Base-Base interactions energy: -581.078 where: short stacking energy: -253.023 Base-Backbone interact. energy: -1.460 local terms energy: -278.335649 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1022.495303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.495303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.295303 (E_RNA) where: Base-Base interactions energy: -580.937 where: short stacking energy: -248.979 Base-Backbone interact. energy: -0.714 local terms energy: -262.645175 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: -178.200 (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: 193 Temperature: 1.000000 Total energy: -978.003089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.003089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.603089 (E_RNA) where: Base-Base interactions energy: -562.169 where: short stacking energy: -224.948 Base-Backbone interact. energy: -2.251 local terms energy: -237.183717 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: -176.400 (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: 193 Temperature: 1.050000 Total energy: -991.162387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.162387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.162387 (E_RNA) where: Base-Base interactions energy: -577.913 where: short stacking energy: -231.188 Base-Backbone interact. energy: 1.638 local terms energy: -234.887192 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: -180.000 (S_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: 193 Temperature: 1.100000 Total energy: -980.610767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.610767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.610767 (E_RNA) where: Base-Base interactions energy: -562.790 where: short stacking energy: -235.553 Base-Backbone interact. energy: -0.272 local terms energy: -237.549155 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: -180.000 (S_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: 193 Temperature: 1.150000 Total energy: -953.051558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.051558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.051558 (E_RNA) where: Base-Base interactions energy: -537.199 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.608 local terms energy: -235.244499 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: -180.000 (S_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: 193 Temperature: 1.200000 Total energy: -935.127668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.127668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.527668 (E_RNA) where: Base-Base interactions energy: -533.101 where: short stacking energy: -218.087 Base-Backbone interact. energy: -1.055 local terms energy: -226.371669 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: -174.600 (S_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: 193 Temperature: 1.250000 Total energy: -917.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.208287 (E_RNA) where: Base-Base interactions energy: -515.892 where: short stacking energy: -215.234 Base-Backbone interact. energy: -0.346 local terms energy: -226.970293 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: -174.600 (S_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: -886.345000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.345000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.345000 (E_RNA) where: Base-Base interactions energy: -510.213 where: short stacking energy: -198.905 Base-Backbone interact. energy: -0.532 local terms energy: -204.599655 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -171.000 (S_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: 193 Temperature: 1.350000 Total energy: -889.934575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.934575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.734575 (E_RNA) where: Base-Base interactions energy: -493.607 where: short stacking energy: -199.862 Base-Backbone interact. energy: -0.955 local terms energy: -217.172508 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1040.108834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.108834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.108834 (E_RNA) where: Base-Base interactions energy: -592.237 where: short stacking energy: -244.720 Base-Backbone interact. energy: -2.007 local terms energy: -265.864659 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -180.000 (S_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: -1032.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.537090 (E_RNA) where: Base-Base interactions energy: -586.819 where: short stacking energy: -243.280 Base-Backbone interact. energy: -0.485 local terms energy: -267.233829 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -56.410 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -71.543 Dist. restrs. and SS energy: -178.200 (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: 194 Temperature: 1.000000 Total energy: -1010.283543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.283543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.083543 (E_RNA) where: Base-Base interactions energy: -563.016 where: short stacking energy: -236.362 Base-Backbone interact. energy: -1.844 local terms energy: -267.223968 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -178.200 (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: 194 Temperature: 1.050000 Total energy: -979.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.911897 (E_RNA) where: Base-Base interactions energy: -550.328 where: short stacking energy: -232.258 Base-Backbone interact. energy: -0.855 local terms energy: -255.729767 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: -172.800 (S_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: 194 Temperature: 1.100000 Total energy: -969.602304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.602304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.402304 (E_RNA) where: Base-Base interactions energy: -537.821 where: short stacking energy: -217.246 Base-Backbone interact. energy: -0.546 local terms energy: -253.035296 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: -178.200 (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: 194 Temperature: 1.150000 Total energy: -952.653872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.653872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.053872 (E_RNA) where: Base-Base interactions energy: -536.217 where: short stacking energy: -226.755 Base-Backbone interact. energy: -0.526 local terms energy: -241.310638 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: -174.600 (S_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: 194 Temperature: 1.200000 Total energy: -920.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.881731 (E_RNA) where: Base-Base interactions energy: -521.855 where: short stacking energy: -220.966 Base-Backbone interact. energy: 0.054 local terms energy: -224.080098 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: -174.600 (S_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: 194 Temperature: 1.250000 Total energy: -931.197648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.197648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.997648 (E_RNA) where: Base-Base interactions energy: -550.672 where: short stacking energy: -230.706 Base-Backbone interact. energy: -0.472 local terms energy: -201.852995 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: -178.200 (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: 194 Temperature: 1.300000 Total energy: -902.401131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.401131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.001131 (E_RNA) where: Base-Base interactions energy: -503.437 where: short stacking energy: -197.726 Base-Backbone interact. energy: 1.256 local terms energy: -223.820506 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -871.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.403969 (E_RNA) where: Base-Base interactions energy: -501.330 where: short stacking energy: -185.512 Base-Backbone interact. energy: 2.493 local terms energy: -199.566604 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1044.059011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.059011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.059011 (E_RNA) where: Base-Base interactions energy: -595.821 where: short stacking energy: -263.740 Base-Backbone interact. energy: -0.523 local terms energy: -276.715032 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: -171.000 (S_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: 195 Temperature: 0.950000 Total energy: -1018.504760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.504760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.504760 (E_RNA) where: Base-Base interactions energy: -586.179 where: short stacking energy: -246.626 Base-Backbone interact. energy: -1.903 local terms energy: -250.421932 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -180.000 (S_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: 195 Temperature: 1.000000 Total energy: -1018.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.775632 (E_RNA) where: Base-Base interactions energy: -588.110 where: short stacking energy: -241.149 Base-Backbone interact. energy: -2.598 local terms energy: -248.067937 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -981.023498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.023498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.023498 (E_RNA) where: Base-Base interactions energy: -565.568 where: short stacking energy: -245.299 Base-Backbone interact. energy: -1.918 local terms energy: -233.537849 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -990.216678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.216678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.216678 (E_RNA) where: Base-Base interactions energy: -560.939 where: short stacking energy: -237.845 Base-Backbone interact. energy: -2.676 local terms energy: -246.601353 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: -180.000 (S_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: 195 Temperature: 1.150000 Total energy: -955.710796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.710796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.310796 (E_RNA) where: Base-Base interactions energy: -536.001 where: short stacking energy: -233.171 Base-Backbone interact. energy: -1.470 local terms energy: -241.839580 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: -176.400 (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: 195 Temperature: 1.200000 Total energy: -931.421190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.421190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.221190 (E_RNA) where: Base-Base interactions energy: -522.608 where: short stacking energy: -200.241 Base-Backbone interact. energy: -2.368 local terms energy: -228.245512 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: -178.200 (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: 195 Temperature: 1.250000 Total energy: -929.695842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.695842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.295842 (E_RNA) where: Base-Base interactions energy: -528.413 where: short stacking energy: -209.973 Base-Backbone interact. energy: -0.629 local terms energy: -224.253824 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: -176.400 (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: 195 Temperature: 1.300000 Total energy: -903.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.874226 (E_RNA) where: Base-Base interactions energy: -514.830 where: short stacking energy: -205.344 Base-Backbone interact. energy: 3.914 local terms energy: -213.957827 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: -178.200 (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: 195 Temperature: 1.350000 Total energy: -861.577639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.577639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.977639 (E_RNA) where: Base-Base interactions energy: -499.484 where: short stacking energy: -205.424 Base-Backbone interact. energy: -1.373 local terms energy: -195.120411 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1043.407560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.407560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.407560 (E_RNA) where: Base-Base interactions energy: -595.786 where: short stacking energy: -253.985 Base-Backbone interact. energy: -0.981 local terms energy: -266.640387 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: -180.000 (S_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: 196 Temperature: 0.950000 Total energy: -1020.543443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.543443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.143443 (E_RNA) where: Base-Base interactions energy: -593.968 where: short stacking energy: -252.533 Base-Backbone interact. energy: -1.052 local terms energy: -249.122869 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: -176.400 (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: 196 Temperature: 1.000000 Total energy: -999.029139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.029139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.829139 (E_RNA) where: Base-Base interactions energy: -566.266 where: short stacking energy: -238.677 Base-Backbone interact. energy: -2.520 local terms energy: -252.042768 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: -178.200 (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: -989.345806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.345806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.345806 (E_RNA) where: Base-Base interactions energy: -572.537 where: short stacking energy: -239.028 Base-Backbone interact. energy: 0.538 local terms energy: -237.347419 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -953.611974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.611974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.211974 (E_RNA) where: Base-Base interactions energy: -540.470 where: short stacking energy: -204.078 Base-Backbone interact. energy: -0.885 local terms energy: -235.857053 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: -176.400 (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: 196 Temperature: 1.150000 Total energy: -950.081432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.081432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.081432 (E_RNA) where: Base-Base interactions energy: -534.802 where: short stacking energy: -220.459 Base-Backbone interact. energy: -1.336 local terms energy: -233.943948 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: -180.000 (S_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: 196 Temperature: 1.200000 Total energy: -930.996619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.996619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.596619 (E_RNA) where: Base-Base interactions energy: -529.759 where: short stacking energy: -206.858 Base-Backbone interact. energy: -0.404 local terms energy: -224.433733 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: -176.400 (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: 196 Temperature: 1.250000 Total energy: -923.193142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.193142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.793142 (E_RNA) where: Base-Base interactions energy: -524.627 where: short stacking energy: -206.943 Base-Backbone interact. energy: 2.628 local terms energy: -224.794366 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: -176.400 (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: 196 Temperature: 1.300000 Total energy: -889.942947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.942947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.742947 (E_RNA) where: Base-Base interactions energy: -504.735 where: short stacking energy: -203.868 Base-Backbone interact. energy: 1.241 local terms energy: -217.248854 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: -169.200 (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: 196 Temperature: 1.350000 Total energy: -885.535036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.535036 (E_RNA) where: Base-Base interactions energy: -505.041 where: short stacking energy: -205.170 Base-Backbone interact. energy: 1.307 local terms energy: -210.801151 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1036.553953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.553953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.553953 (E_RNA) where: Base-Base interactions energy: -585.057 where: short stacking energy: -256.746 Base-Backbone interact. energy: -2.314 local terms energy: -269.182858 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: -180.000 (S_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: 197 Temperature: 0.950000 Total energy: -1045.068552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.068552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.868552 (E_RNA) where: Base-Base interactions energy: -594.451 where: short stacking energy: -246.952 Base-Backbone interact. energy: -0.532 local terms energy: -271.885313 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: -178.200 (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: 197 Temperature: 1.000000 Total energy: -1004.894233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.894233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.694233 (E_RNA) where: Base-Base interactions energy: -572.984 where: short stacking energy: -229.981 Base-Backbone interact. energy: -2.124 local terms energy: -251.586981 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: -178.200 (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: 197 Temperature: 1.050000 Total energy: -979.962692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.962692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.762692 (E_RNA) where: Base-Base interactions energy: -561.425 where: short stacking energy: -224.101 Base-Backbone interact. energy: -2.031 local terms energy: -238.306454 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: -178.200 (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: 197 Temperature: 1.100000 Total energy: -964.030725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.030725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.630725 (E_RNA) where: Base-Base interactions energy: -549.074 where: short stacking energy: -237.333 Base-Backbone interact. energy: -0.540 local terms energy: -238.016352 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: -176.400 (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: 197 Temperature: 1.150000 Total energy: -945.756428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.756428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.156428 (E_RNA) where: Base-Base interactions energy: -535.306 where: short stacking energy: -222.718 Base-Backbone interact. energy: 1.178 local terms energy: -237.028619 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: -174.600 (S_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: 197 Temperature: 1.200000 Total energy: -917.991905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.991905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.991905 (E_RNA) where: Base-Base interactions energy: -509.651 where: short stacking energy: -204.287 Base-Backbone interact. energy: -1.179 local terms energy: -227.161360 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: -180.000 (S_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: 197 Temperature: 1.250000 Total energy: -906.584495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.584495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.184495 (E_RNA) where: Base-Base interactions energy: -512.513 where: short stacking energy: -202.356 Base-Backbone interact. energy: -0.352 local terms energy: -217.320349 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: -176.400 (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: 197 Temperature: 1.300000 Total energy: -889.517851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.517851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.117851 (E_RNA) where: Base-Base interactions energy: -503.130 where: short stacking energy: -189.166 Base-Backbone interact. energy: -0.355 local terms energy: -209.632925 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: -176.400 (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: 197 Temperature: 1.350000 Total energy: -871.782400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.782400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.382400 (E_RNA) where: Base-Base interactions energy: -496.812 where: short stacking energy: -194.946 Base-Backbone interact. energy: -1.082 local terms energy: -206.488333 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -167.400 (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: 198 Temperature: 0.900000 Total energy: -1049.982617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.982617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.982617 (E_RNA) where: Base-Base interactions energy: -602.661 where: short stacking energy: -251.009 Base-Backbone interact. energy: -0.160 local terms energy: -267.161706 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1009.664759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.664759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.664759 (E_RNA) where: Base-Base interactions energy: -572.148 where: short stacking energy: -240.950 Base-Backbone interact. energy: -0.578 local terms energy: -265.938415 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -171.000 (S_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: -1016.058811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.058811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.658811 (E_RNA) where: Base-Base interactions energy: -580.471 where: short stacking energy: -242.693 Base-Backbone interact. energy: -2.541 local terms energy: -256.646907 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: -176.400 (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: 198 Temperature: 1.050000 Total energy: -978.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.487204 (E_RNA) where: Base-Base interactions energy: -544.087 where: short stacking energy: -215.621 Base-Backbone interact. energy: -1.986 local terms energy: -256.413970 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: -176.400 (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: 198 Temperature: 1.100000 Total energy: -952.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.321193 (E_RNA) where: Base-Base interactions energy: -535.827 where: short stacking energy: -221.468 Base-Backbone interact. energy: 0.166 local terms energy: -238.660339 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: -178.200 (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: 198 Temperature: 1.150000 Total energy: -956.430376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.430376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.030376 (E_RNA) where: Base-Base interactions energy: -544.424 where: short stacking energy: -223.946 Base-Backbone interact. energy: -2.432 local terms energy: -233.174008 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: -176.400 (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: 198 Temperature: 1.200000 Total energy: -923.860443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.860443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.860443 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -208.732 Base-Backbone interact. energy: 0.725 local terms energy: -225.757860 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: -180.000 (S_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: 198 Temperature: 1.250000 Total energy: -925.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.877737 (E_RNA) where: Base-Base interactions energy: -520.283 where: short stacking energy: -204.045 Base-Backbone interact. energy: -1.141 local terms energy: -227.453390 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: -176.400 (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: 198 Temperature: 1.300000 Total energy: -873.291263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.291263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.091263 (E_RNA) where: Base-Base interactions energy: -498.616 where: short stacking energy: -199.450 Base-Backbone interact. energy: -0.665 local terms energy: -204.810065 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: -169.200 (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: 198 Temperature: 1.350000 Total energy: -848.483790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.483790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.483790 (E_RNA) where: Base-Base interactions energy: -482.640 where: short stacking energy: -185.959 Base-Backbone interact. energy: -1.930 local terms energy: -192.914222 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: -171.000 (S_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: 199 Temperature: 0.900000 Total energy: -1037.775436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.775436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.575436 (E_RNA) where: Base-Base interactions energy: -587.413 where: short stacking energy: -238.305 Base-Backbone interact. energy: -2.922 local terms energy: -269.240673 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -178.200 (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: 199 Temperature: 0.950000 Total energy: -1020.851517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.851517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.851517 (E_RNA) where: Base-Base interactions energy: -584.180 where: short stacking energy: -244.060 Base-Backbone interact. energy: -1.858 local terms energy: -254.813579 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1018.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.004333 (E_RNA) where: Base-Base interactions energy: -577.452 where: short stacking energy: -258.193 Base-Backbone interact. energy: -1.868 local terms energy: -260.684563 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: -178.200 (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: 199 Temperature: 1.050000 Total energy: -977.386120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.386120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.386120 (E_RNA) where: Base-Base interactions energy: -549.842 where: short stacking energy: -225.384 Base-Backbone interact. energy: -0.313 local terms energy: -247.230837 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: -180.000 (S_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: 199 Temperature: 1.100000 Total energy: -969.597151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.597151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.197151 (E_RNA) where: Base-Base interactions energy: -551.921 where: short stacking energy: -236.181 Base-Backbone interact. energy: -1.902 local terms energy: -239.374026 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: -176.400 (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: 199 Temperature: 1.150000 Total energy: -955.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.882670 (E_RNA) where: Base-Base interactions energy: -540.897 where: short stacking energy: -214.889 Base-Backbone interact. energy: -1.671 local terms energy: -238.315438 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -917.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.654942 (E_RNA) where: Base-Base interactions energy: -521.297 where: short stacking energy: -212.664 Base-Backbone interact. energy: -0.648 local terms energy: -218.709186 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: -176.400 (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: 199 Temperature: 1.250000 Total energy: -909.631667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.631667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.631667 (E_RNA) where: Base-Base interactions energy: -526.690 where: short stacking energy: -211.788 Base-Backbone interact. energy: 3.043 local terms energy: -214.984249 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: -171.000 (S_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: -902.447824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.447824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.247824 (E_RNA) where: Base-Base interactions energy: -519.108 where: short stacking energy: -193.397 Base-Backbone interact. energy: -1.765 local terms energy: -203.374701 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -178.200 (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: 199 Temperature: 1.350000 Total energy: -850.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.190481 (E_RNA) where: Base-Base interactions energy: -487.386 where: short stacking energy: -191.069 Base-Backbone interact. energy: 1.972 local terms energy: -192.776338 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: -172.800 (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: 200 Temperature: 0.900000 Total energy: -1039.891156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.891156 (E_RNA) where: Base-Base interactions energy: -600.710 where: short stacking energy: -245.054 Base-Backbone interact. energy: -3.021 local terms energy: -256.160971 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: -180.000 (S_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: 200 Temperature: 0.950000 Total energy: -1025.908043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.908043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.908043 (E_RNA) where: Base-Base interactions energy: -587.064 where: short stacking energy: -239.823 Base-Backbone interact. energy: -0.675 local terms energy: -258.169657 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1012.576056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.576056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.576056 (E_RNA) where: Base-Base interactions energy: -571.137 where: short stacking energy: -234.500 Base-Backbone interact. energy: -1.846 local terms energy: -259.593634 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1003.100378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.100378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.500378 (E_RNA) where: Base-Base interactions energy: -572.860 where: short stacking energy: -240.022 Base-Backbone interact. energy: -2.492 local terms energy: -253.148246 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -967.107137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.107137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.707137 (E_RNA) where: Base-Base interactions energy: -555.269 where: short stacking energy: -232.661 Base-Backbone interact. energy: -1.278 local terms energy: -234.159895 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: -176.400 (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: 200 Temperature: 1.150000 Total energy: -953.834355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.834355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.234355 (E_RNA) where: Base-Base interactions energy: -542.459 where: short stacking energy: -224.621 Base-Backbone interact. energy: -1.211 local terms energy: -235.564540 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -931.754820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.754820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.154820 (E_RNA) where: Base-Base interactions energy: -526.694 where: short stacking energy: -210.627 Base-Backbone interact. energy: -1.592 local terms energy: -228.868692 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: -174.600 (S_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: 200 Temperature: 1.250000 Total energy: -916.690880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.690880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.290880 (E_RNA) where: Base-Base interactions energy: -521.188 where: short stacking energy: -202.039 Base-Backbone interact. energy: 1.092 local terms energy: -220.195204 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: -176.400 (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: 200 Temperature: 1.300000 Total energy: -888.529120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.529120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.329120 (E_RNA) where: Base-Base interactions energy: -508.903 where: short stacking energy: -204.583 Base-Backbone interact. energy: -0.691 local terms energy: -209.735348 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -58.349 Dist. restrs. and SS energy: -169.200 (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: 200 Temperature: 1.350000 Total energy: -869.361146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.361146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.161146 (E_RNA) where: Base-Base interactions energy: -493.604 where: short stacking energy: -195.451 Base-Backbone interact. energy: -1.057 local terms energy: -205.500625 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: -169.200 (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: 201 Temperature: 0.900000 Total energy: -1036.862615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.862615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.862615 (E_RNA) where: Base-Base interactions energy: -588.969 where: short stacking energy: -241.277 Base-Backbone interact. energy: -2.252 local terms energy: -265.641900 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -67.376 Dist. restrs. and SS energy: -180.000 (S_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: 201 Temperature: 0.950000 Total energy: -1048.323930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.323930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.323930 (E_RNA) where: Base-Base interactions energy: -588.574 where: short stacking energy: -252.213 Base-Backbone interact. energy: -1.496 local terms energy: -278.254670 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -988.021820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.021820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.621820 (E_RNA) where: Base-Base interactions energy: -576.850 where: short stacking energy: -248.475 Base-Backbone interact. energy: -0.707 local terms energy: -234.065057 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: -176.400 (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: 201 Temperature: 1.050000 Total energy: -999.146081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.146081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.346081 (E_RNA) where: Base-Base interactions energy: -576.415 where: short stacking energy: -243.112 Base-Backbone interact. energy: -2.420 local terms energy: -247.510282 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -962.408420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.408420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.408420 (E_RNA) where: Base-Base interactions energy: -540.239 where: short stacking energy: -215.658 Base-Backbone interact. energy: -2.971 local terms energy: -248.198873 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: -171.000 (S_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: -939.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.696213 (E_RNA) where: Base-Base interactions energy: -518.701 where: short stacking energy: -206.888 Base-Backbone interact. energy: -0.465 local terms energy: -243.530048 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -61.789 Dist. restrs. and SS energy: -176.400 (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: 201 Temperature: 1.200000 Total energy: -950.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.496959 (E_RNA) where: Base-Base interactions energy: -529.886 where: short stacking energy: -222.866 Base-Backbone interact. energy: -1.152 local terms energy: -239.458679 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: -180.000 (S_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: 201 Temperature: 1.250000 Total energy: -929.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.992780 (E_RNA) where: Base-Base interactions energy: -549.240 where: short stacking energy: -214.477 Base-Backbone interact. energy: 0.434 local terms energy: -210.186199 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -908.989363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.989363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.589363 (E_RNA) where: Base-Base interactions energy: -522.374 where: short stacking energy: -207.175 Base-Backbone interact. energy: -0.936 local terms energy: -209.280042 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: -176.400 (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: 201 Temperature: 1.350000 Total energy: -830.039677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.039677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.439677 (E_RNA) where: Base-Base interactions energy: -465.127 where: short stacking energy: -184.477 Base-Backbone interact. energy: 0.299 local terms energy: -199.611688 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: -165.600 (S_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: 202 Temperature: 0.900000 Total energy: -1051.135007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.135007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.935007 (E_RNA) where: Base-Base interactions energy: -603.855 where: short stacking energy: -252.278 Base-Backbone interact. energy: -2.878 local terms energy: -266.202750 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: -178.200 (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: 202 Temperature: 0.950000 Total energy: -1008.609339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.609339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.609339 (E_RNA) where: Base-Base interactions energy: -582.331 where: short stacking energy: -240.680 Base-Backbone interact. energy: -1.030 local terms energy: -245.248330 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: -180.000 (S_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: 202 Temperature: 1.000000 Total energy: -1005.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.146715 (E_RNA) where: Base-Base interactions energy: -579.556 where: short stacking energy: -240.738 Base-Backbone interact. energy: 0.473 local terms energy: -248.063619 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: -178.200 (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: 202 Temperature: 1.050000 Total energy: -995.560896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.560896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.360896 (E_RNA) where: Base-Base interactions energy: -560.007 where: short stacking energy: -246.078 Base-Backbone interact. energy: -0.091 local terms energy: -257.262237 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: -178.200 (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: 202 Temperature: 1.100000 Total energy: -961.707357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.707357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.307357 (E_RNA) where: Base-Base interactions energy: -549.359 where: short stacking energy: -231.772 Base-Backbone interact. energy: -0.030 local terms energy: -235.918376 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: -176.400 (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: 202 Temperature: 1.150000 Total energy: -938.108489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.108489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.308489 (E_RNA) where: Base-Base interactions energy: -538.338 where: short stacking energy: -231.742 Base-Backbone interact. energy: -0.285 local terms energy: -226.685023 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: -172.800 (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: 202 Temperature: 1.200000 Total energy: -958.278601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.278601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.078601 (E_RNA) where: Base-Base interactions energy: -554.272 where: short stacking energy: -218.806 Base-Backbone interact. energy: -0.222 local terms energy: -225.584987 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -178.200 (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: 202 Temperature: 1.250000 Total energy: -927.277380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.277380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.077380 (E_RNA) where: Base-Base interactions energy: -519.127 where: short stacking energy: -209.623 Base-Backbone interact. energy: -1.518 local terms energy: -228.433198 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: -178.200 (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: 202 Temperature: 1.300000 Total energy: -865.432378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.432378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.432378 (E_RNA) where: Base-Base interactions energy: -506.299 where: short stacking energy: -195.165 Base-Backbone interact. energy: -1.351 local terms energy: -186.781786 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -831.691333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.691333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.491333 (E_RNA) where: Base-Base interactions energy: -471.849 where: short stacking energy: -182.509 Base-Backbone interact. energy: 1.460 local terms energy: -192.101540 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: -169.200 (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: 203 Temperature: 0.900000 Total energy: -1046.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.775617 (E_RNA) where: Base-Base interactions energy: -596.453 where: short stacking energy: -250.279 Base-Backbone interact. energy: -1.846 local terms energy: -270.476404 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: -178.200 (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: 203 Temperature: 0.950000 Total energy: -1034.082065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.082065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.882065 (E_RNA) where: Base-Base interactions energy: -594.937 where: short stacking energy: -257.189 Base-Backbone interact. energy: -1.619 local terms energy: -259.326807 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -76.746 Dist. restrs. and SS energy: -178.200 (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: 203 Temperature: 1.000000 Total energy: -997.512385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.512385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.912385 (E_RNA) where: Base-Base interactions energy: -575.017 where: short stacking energy: -251.122 Base-Backbone interact. energy: 0.143 local terms energy: -248.038224 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -986.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.330106 (E_RNA) where: Base-Base interactions energy: -571.636 where: short stacking energy: -233.922 Base-Backbone interact. energy: 2.608 local terms energy: -239.301906 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -178.200 (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: 203 Temperature: 1.100000 Total energy: -978.224284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.224284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.024284 (E_RNA) where: Base-Base interactions energy: -557.246 where: short stacking energy: -237.959 Base-Backbone interact. energy: -0.708 local terms energy: -242.070930 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: -178.200 (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: 203 Temperature: 1.150000 Total energy: -962.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.742461 (E_RNA) where: Base-Base interactions energy: -571.349 where: short stacking energy: -239.332 Base-Backbone interact. energy: 2.658 local terms energy: -217.051600 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -176.400 (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: 203 Temperature: 1.200000 Total energy: -920.276568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.276568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.876568 (E_RNA) where: Base-Base interactions energy: -525.951 where: short stacking energy: -212.857 Base-Backbone interact. energy: -2.435 local terms energy: -215.490722 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: -176.400 (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: 203 Temperature: 1.250000 Total energy: -916.126985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.126985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.526985 (E_RNA) where: Base-Base interactions energy: -518.713 where: short stacking energy: -205.812 Base-Backbone interact. energy: -0.627 local terms energy: -222.187035 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: -174.600 (S_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: 203 Temperature: 1.300000 Total energy: -902.388117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.388117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.188117 (E_RNA) where: Base-Base interactions energy: -521.444 where: short stacking energy: -209.976 Base-Backbone interact. energy: 0.193 local terms energy: -202.936958 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: -178.200 (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: 203 Temperature: 1.350000 Total energy: -874.509440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.509440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.509440 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -199.324 Base-Backbone interact. energy: -1.653 local terms energy: -208.442588 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: -171.000 (S_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: 204 Temperature: 0.900000 Total energy: -1050.964801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.964801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.564801 (E_RNA) where: Base-Base interactions energy: -601.761 where: short stacking energy: -263.767 Base-Backbone interact. energy: -0.925 local terms energy: -271.878201 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: -176.400 (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: 204 Temperature: 0.950000 Total energy: -1021.712571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.712571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.312571 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -247.670 Base-Backbone interact. energy: -0.436 local terms energy: -241.832622 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: -176.400 (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: 204 Temperature: 1.000000 Total energy: -1007.980196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.980196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.580196 (E_RNA) where: Base-Base interactions energy: -574.831 where: short stacking energy: -242.081 Base-Backbone interact. energy: -1.497 local terms energy: -255.252215 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -75.614 Dist. restrs. and SS energy: -176.400 (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: 204 Temperature: 1.050000 Total energy: -986.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.201518 (E_RNA) where: Base-Base interactions energy: -554.321 where: short stacking energy: -232.623 Base-Backbone interact. energy: -2.259 local terms energy: -253.621196 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: -176.400 (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: 204 Temperature: 1.100000 Total energy: -977.901157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.901157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.501157 (E_RNA) where: Base-Base interactions energy: -547.130 where: short stacking energy: -241.226 Base-Backbone interact. energy: -0.089 local terms energy: -254.282515 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -969.364903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.364903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.964903 (E_RNA) where: Base-Base interactions energy: -547.439 where: short stacking energy: -222.888 Base-Backbone interact. energy: -0.837 local terms energy: -244.688641 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: -176.400 (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: 204 Temperature: 1.200000 Total energy: -950.891726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.891726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.691726 (E_RNA) where: Base-Base interactions energy: -537.600 where: short stacking energy: -212.783 Base-Backbone interact. energy: 0.086 local terms energy: -235.177801 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: -178.200 (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: 204 Temperature: 1.250000 Total energy: -908.208966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.208966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.408966 (E_RNA) where: Base-Base interactions energy: -516.844 where: short stacking energy: -204.648 Base-Backbone interact. energy: -0.236 local terms energy: -218.329026 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: -172.800 (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: 204 Temperature: 1.300000 Total energy: -890.774926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.774926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.174926 (E_RNA) where: Base-Base interactions energy: -511.949 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.857 local terms energy: -203.369658 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: -174.600 (S_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: 204 Temperature: 1.350000 Total energy: -865.912941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.912941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.512941 (E_RNA) where: Base-Base interactions energy: -493.232 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.263 local terms energy: -196.017634 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -176.400 (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: 205 Temperature: 0.900000 Total energy: -1045.730107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.730107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.530107 (E_RNA) where: Base-Base interactions energy: -599.680 where: short stacking energy: -241.970 Base-Backbone interact. energy: -0.308 local terms energy: -267.542875 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: -178.200 (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: 205 Temperature: 0.950000 Total energy: -1011.544361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.344361 (E_RNA) where: Base-Base interactions energy: -588.593 where: short stacking energy: -250.510 Base-Backbone interact. energy: -0.309 local terms energy: -244.442153 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: -178.200 (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: 205 Temperature: 1.000000 Total energy: -1001.334417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.334417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.934417 (E_RNA) where: Base-Base interactions energy: -577.446 where: short stacking energy: -241.457 Base-Backbone interact. energy: -1.017 local terms energy: -246.471935 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: -176.400 (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: 205 Temperature: 1.050000 Total energy: -1008.420840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.420840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.220840 (E_RNA) where: Base-Base interactions energy: -601.323 where: short stacking energy: -241.172 Base-Backbone interact. energy: 0.543 local terms energy: -238.441153 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: -169.200 (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: 205 Temperature: 1.100000 Total energy: -966.676462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.676462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.476462 (E_RNA) where: Base-Base interactions energy: -541.954 where: short stacking energy: -223.861 Base-Backbone interact. energy: 2.422 local terms energy: -248.944105 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: -178.200 (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: 205 Temperature: 1.150000 Total energy: -965.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.755845 (E_RNA) where: Base-Base interactions energy: -549.582 where: short stacking energy: -213.576 Base-Backbone interact. energy: -0.224 local terms energy: -238.950404 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: -176.400 (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: 205 Temperature: 1.200000 Total energy: -939.382253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.382253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.382253 (E_RNA) where: Base-Base interactions energy: -532.551 where: short stacking energy: -221.795 Base-Backbone interact. energy: 0.329 local terms energy: -236.160684 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: -171.000 (S_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: 205 Temperature: 1.250000 Total energy: -938.995689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.795689 (E_RNA) where: Base-Base interactions energy: -527.566 where: short stacking energy: -222.813 Base-Backbone interact. energy: -1.974 local terms energy: -231.255563 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: -178.200 (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: 205 Temperature: 1.300000 Total energy: -887.941233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.941233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.941233 (E_RNA) where: Base-Base interactions energy: -508.720 where: short stacking energy: -196.879 Base-Backbone interact. energy: -1.806 local terms energy: -206.415522 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: -171.000 (S_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: 205 Temperature: 1.350000 Total energy: -881.518646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.518646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.318646 (E_RNA) where: Base-Base interactions energy: -493.037 where: short stacking energy: -189.373 Base-Backbone interact. energy: -0.359 local terms energy: -209.922735 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: -178.200 (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: 206 Temperature: 0.900000 Total energy: -1046.581988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.581988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.381988 (E_RNA) where: Base-Base interactions energy: -593.625 where: short stacking energy: -231.582 Base-Backbone interact. energy: -2.478 local terms energy: -272.279105 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: -178.200 (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: 206 Temperature: 0.950000 Total energy: -1027.503499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.503499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.103499 (E_RNA) where: Base-Base interactions energy: -574.954 where: short stacking energy: -240.407 Base-Backbone interact. energy: -0.514 local terms energy: -275.635654 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: -176.400 (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: 206 Temperature: 1.000000 Total energy: -1019.442874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.442874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.642874 (E_RNA) where: Base-Base interactions energy: -586.020 where: short stacking energy: -238.061 Base-Backbone interact. energy: 2.575 local terms energy: -263.197817 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: -172.800 (S_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: 206 Temperature: 1.050000 Total energy: -1001.498810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.498810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.298810 (E_RNA) where: Base-Base interactions energy: -572.273 where: short stacking energy: -229.977 Base-Backbone interact. energy: -2.615 local terms energy: -248.410519 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: -178.200 (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: 206 Temperature: 1.100000 Total energy: -974.126901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.126901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.926901 (E_RNA) where: Base-Base interactions energy: -546.253 where: short stacking energy: -232.797 Base-Backbone interact. energy: -1.329 local terms energy: -248.345099 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: -178.200 (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: 206 Temperature: 1.150000 Total energy: -937.853351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.853351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.853351 (E_RNA) where: Base-Base interactions energy: -550.397 where: short stacking energy: -224.390 Base-Backbone interact. energy: 1.016 local terms energy: -208.471701 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: -180.000 (S_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: -937.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.771979 (E_RNA) where: Base-Base interactions energy: -526.243 where: short stacking energy: -222.358 Base-Backbone interact. energy: -0.557 local terms energy: -235.971701 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -934.752341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.752341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.552341 (E_RNA) where: Base-Base interactions energy: -529.939 where: short stacking energy: -206.330 Base-Backbone interact. energy: -1.936 local terms energy: -224.676721 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -178.200 (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: -869.876222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.876222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.676222 (E_RNA) where: Base-Base interactions energy: -500.051 where: short stacking energy: -186.551 Base-Backbone interact. energy: -1.511 local terms energy: -190.114712 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -178.200 (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: 206 Temperature: 1.350000 Total energy: -860.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.356732 (E_RNA) where: Base-Base interactions energy: -468.077 where: short stacking energy: -194.607 Base-Backbone interact. energy: -1.783 local terms energy: -223.496211 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: -167.400 (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: 207 Temperature: 0.900000 Total energy: -1064.740524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.740524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.740524 (E_RNA) where: Base-Base interactions energy: -613.775 where: short stacking energy: -247.167 Base-Backbone interact. energy: -1.918 local terms energy: -269.046646 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1028.659153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.659153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.659153 (E_RNA) where: Base-Base interactions energy: -585.654 where: short stacking energy: -231.257 Base-Backbone interact. energy: -1.761 local terms energy: -261.244174 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1017.760525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.760525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.960525 (E_RNA) where: Base-Base interactions energy: -599.837 where: short stacking energy: -252.538 Base-Backbone interact. energy: -0.503 local terms energy: -244.620729 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -989.468549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.468549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.468549 (E_RNA) where: Base-Base interactions energy: -564.037 where: short stacking energy: -243.437 Base-Backbone interact. energy: -0.102 local terms energy: -245.329625 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -955.775149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.775149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.375149 (E_RNA) where: Base-Base interactions energy: -542.001 where: short stacking energy: -229.221 Base-Backbone interact. energy: 0.630 local terms energy: -238.004566 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: -176.400 (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: 207 Temperature: 1.150000 Total energy: -953.245110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.245110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.645110 (E_RNA) where: Base-Base interactions energy: -553.402 where: short stacking energy: -226.507 Base-Backbone interact. energy: -0.151 local terms energy: -225.091543 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: -174.600 (S_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: 207 Temperature: 1.200000 Total energy: -939.343410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.343410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.343410 (E_RNA) where: Base-Base interactions energy: -532.661 where: short stacking energy: -220.400 Base-Backbone interact. energy: -0.170 local terms energy: -226.512281 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: -180.000 (S_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: 207 Temperature: 1.250000 Total energy: -946.614180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.614180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.414180 (E_RNA) where: Base-Base interactions energy: -527.098 where: short stacking energy: -223.363 Base-Backbone interact. energy: 1.655 local terms energy: -242.971028 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: -178.200 (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: 207 Temperature: 1.300000 Total energy: -866.301804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.301804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.701804 (E_RNA) where: Base-Base interactions energy: -499.817 where: short stacking energy: -207.649 Base-Backbone interact. energy: -1.299 local terms energy: -190.586371 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: -174.600 (S_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: 207 Temperature: 1.350000 Total energy: -867.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.415600 (E_RNA) where: Base-Base interactions energy: -486.190 where: short stacking energy: -184.432 Base-Backbone interact. energy: -0.696 local terms energy: -209.530107 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: -171.000 (S_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: -1063.332100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.332100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.132100 (E_RNA) where: Base-Base interactions energy: -616.751 where: short stacking energy: -256.561 Base-Backbone interact. energy: 1.947 local terms energy: -270.327405 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: -178.200 (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: 208 Temperature: 0.950000 Total energy: -1037.040507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.040507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.840507 (E_RNA) where: Base-Base interactions energy: -592.194 where: short stacking energy: -247.729 Base-Backbone interact. energy: -1.845 local terms energy: -264.802164 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: -178.200 (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: 208 Temperature: 1.000000 Total energy: -1012.714378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.714378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.314378 (E_RNA) where: Base-Base interactions energy: -585.650 where: short stacking energy: -253.492 Base-Backbone interact. energy: -1.279 local terms energy: -249.385888 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: -176.400 (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: 208 Temperature: 1.050000 Total energy: -992.232050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.232050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.832050 (E_RNA) where: Base-Base interactions energy: -580.757 where: short stacking energy: -240.008 Base-Backbone interact. energy: -0.176 local terms energy: -243.898785 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: -167.400 (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: 208 Temperature: 1.100000 Total energy: -960.399238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.399238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.399238 (E_RNA) where: Base-Base interactions energy: -550.987 where: short stacking energy: -221.564 Base-Backbone interact. energy: 0.280 local terms energy: -229.692928 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -962.856442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.856442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.656442 (E_RNA) where: Base-Base interactions energy: -549.765 where: short stacking energy: -229.236 Base-Backbone interact. energy: 0.671 local terms energy: -235.563198 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: -178.200 (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: 208 Temperature: 1.200000 Total energy: -941.049574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.049574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.449574 (E_RNA) where: Base-Base interactions energy: -538.644 where: short stacking energy: -222.815 Base-Backbone interact. energy: -0.717 local terms energy: -227.088796 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: -174.600 (S_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: 208 Temperature: 1.250000 Total energy: -916.330033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.530033 (E_RNA) where: Base-Base interactions energy: -521.975 where: short stacking energy: -214.919 Base-Backbone interact. energy: 1.563 local terms energy: -223.118699 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: -172.800 (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: 208 Temperature: 1.300000 Total energy: -895.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.933698 (E_RNA) where: Base-Base interactions energy: -499.483 where: short stacking energy: -188.408 Base-Backbone interact. energy: 0.349 local terms energy: -216.799451 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: -180.000 (S_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: 208 Temperature: 1.350000 Total energy: -835.305039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.705039 (E_RNA) where: Base-Base interactions energy: -465.270 where: short stacking energy: -181.158 Base-Backbone interact. energy: 0.722 local terms energy: -196.156261 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: -174.600 (S_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: -1072.447750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.447750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.247750 (E_RNA) where: Base-Base interactions energy: -630.049 where: short stacking energy: -259.404 Base-Backbone interact. energy: -2.784 local terms energy: -261.415233 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -178.200 (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: 209 Temperature: 0.950000 Total energy: -1035.024454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.024454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.824454 (E_RNA) where: Base-Base interactions energy: -594.370 where: short stacking energy: -246.897 Base-Backbone interact. energy: -1.707 local terms energy: -260.746910 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: -178.200 (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: 209 Temperature: 1.000000 Total energy: -1024.701140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.701140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.701140 (E_RNA) where: Base-Base interactions energy: -591.596 where: short stacking energy: -236.139 Base-Backbone interact. energy: -1.358 local terms energy: -251.747154 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -996.144347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.344347 (E_RNA) where: Base-Base interactions energy: -571.336 where: short stacking energy: -240.136 Base-Backbone interact. energy: -0.279 local terms energy: -251.728833 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: -172.800 (S_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: 209 Temperature: 1.100000 Total energy: -948.769559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.769559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.369559 (E_RNA) where: Base-Base interactions energy: -529.161 where: short stacking energy: -210.682 Base-Backbone interact. energy: -0.737 local terms energy: -242.471679 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -961.166376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.166376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.166376 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -227.961 Base-Backbone interact. energy: -1.909 local terms energy: -220.895830 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: -180.000 (S_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: 209 Temperature: 1.200000 Total energy: -921.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.070798 (E_RNA) where: Base-Base interactions energy: -534.558 where: short stacking energy: -210.407 Base-Backbone interact. energy: 1.453 local terms energy: -207.965973 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: -180.000 (S_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: 209 Temperature: 1.250000 Total energy: -914.835970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.835970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.835970 (E_RNA) where: Base-Base interactions energy: -532.841 where: short stacking energy: -210.134 Base-Backbone interact. energy: -1.750 local terms energy: -209.244752 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: -171.000 (S_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: 209 Temperature: 1.300000 Total energy: -864.787453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.787453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.587453 (E_RNA) where: Base-Base interactions energy: -495.826 where: short stacking energy: -193.440 Base-Backbone interact. energy: -1.334 local terms energy: -198.427099 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: -169.200 (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: 209 Temperature: 1.350000 Total energy: -846.638341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.638341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.638341 (E_RNA) where: Base-Base interactions energy: -477.987 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.866 local terms energy: -196.784980 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -171.000 (S_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: 210 Temperature: 0.900000 Total energy: -1057.009379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.009379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.009379 (E_RNA) where: Base-Base interactions energy: -604.929 where: short stacking energy: -254.461 Base-Backbone interact. energy: -0.620 local terms energy: -271.460539 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: -180.000 (S_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: -1031.254803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.254803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.054803 (E_RNA) where: Base-Base interactions energy: -590.090 where: short stacking energy: -229.102 Base-Backbone interact. energy: -1.322 local terms energy: -261.642727 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: -178.200 (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: 210 Temperature: 1.000000 Total energy: -1020.728975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.728975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.728975 (E_RNA) where: Base-Base interactions energy: -583.874 where: short stacking energy: -249.567 Base-Backbone interact. energy: 0.453 local terms energy: -257.307669 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1003.939678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.939678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.339678 (E_RNA) where: Base-Base interactions energy: -581.196 where: short stacking energy: -234.939 Base-Backbone interact. energy: -0.894 local terms energy: -247.249338 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: -174.600 (S_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: 210 Temperature: 1.100000 Total energy: -963.601783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.601783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.401783 (E_RNA) where: Base-Base interactions energy: -546.347 where: short stacking energy: -218.157 Base-Backbone interact. energy: -0.459 local terms energy: -238.595762 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: -178.200 (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: 210 Temperature: 1.150000 Total energy: -961.810417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.810417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.810417 (E_RNA) where: Base-Base interactions energy: -549.529 where: short stacking energy: -235.693 Base-Backbone interact. energy: -0.557 local terms energy: -231.723944 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: -180.000 (S_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: 210 Temperature: 1.200000 Total energy: -928.986393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.986393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.386393 (E_RNA) where: Base-Base interactions energy: -530.725 where: short stacking energy: -211.186 Base-Backbone interact. energy: -2.210 local terms energy: -221.451446 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: -174.600 (S_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: 210 Temperature: 1.250000 Total energy: -925.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.488645 (E_RNA) where: Base-Base interactions energy: -523.321 where: short stacking energy: -214.839 Base-Backbone interact. energy: -0.772 local terms energy: -225.395991 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: -176.400 (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: 210 Temperature: 1.300000 Total energy: -912.052278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.052278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.652278 (E_RNA) where: Base-Base interactions energy: -512.618 where: short stacking energy: -215.321 Base-Backbone interact. energy: 0.237 local terms energy: -223.271655 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -840.263590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.263590 (E_RNA) where: Base-Base interactions energy: -487.039 where: short stacking energy: -182.936 Base-Backbone interact. energy: 0.935 local terms energy: -183.159198 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -171.000 (S_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: 211 Temperature: 0.900000 Total energy: -1040.379647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.379647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.179647 (E_RNA) where: Base-Base interactions energy: -587.764 where: short stacking energy: -255.774 Base-Backbone interact. energy: -0.724 local terms energy: -273.691210 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: -178.200 (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: 211 Temperature: 0.950000 Total energy: -1036.568472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.568472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.368472 (E_RNA) where: Base-Base interactions energy: -590.905 where: short stacking energy: -242.843 Base-Backbone interact. energy: -0.268 local terms energy: -267.195533 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: -178.200 (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: 211 Temperature: 1.000000 Total energy: -1038.047927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.047927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.847927 (E_RNA) where: Base-Base interactions energy: -605.874 where: short stacking energy: -241.073 Base-Backbone interact. energy: -2.577 local terms energy: -251.397249 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: -178.200 (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: 211 Temperature: 1.050000 Total energy: -982.418839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.418839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.218839 (E_RNA) where: Base-Base interactions energy: -573.934 where: short stacking energy: -247.091 Base-Backbone interact. energy: -1.748 local terms energy: -228.537633 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: -178.200 (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: 211 Temperature: 1.100000 Total energy: -968.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.939338 (E_RNA) where: Base-Base interactions energy: -553.842 where: short stacking energy: -213.479 Base-Backbone interact. energy: -1.297 local terms energy: -243.799800 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: -169.200 (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: 211 Temperature: 1.150000 Total energy: -939.114961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.114961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.914961 (E_RNA) where: Base-Base interactions energy: -529.445 where: short stacking energy: -221.041 Base-Backbone interact. energy: 1.646 local terms energy: -233.115676 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -178.200 (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: 211 Temperature: 1.200000 Total energy: -966.466946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.466946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.266946 (E_RNA) where: Base-Base interactions energy: -556.431 where: short stacking energy: -235.117 Base-Backbone interact. energy: 0.195 local terms energy: -232.030790 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -66.647 Dist. restrs. and SS energy: -178.200 (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: 211 Temperature: 1.250000 Total energy: -907.721044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.721044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.921044 (E_RNA) where: Base-Base interactions energy: -513.228 where: short stacking energy: -205.818 Base-Backbone interact. energy: -0.503 local terms energy: -221.189855 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: -172.800 (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: 211 Temperature: 1.300000 Total energy: -912.089565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.089565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.289565 (E_RNA) where: Base-Base interactions energy: -514.483 where: short stacking energy: -214.343 Base-Backbone interact. energy: -1.256 local terms energy: -223.549986 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: -172.800 (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: 211 Temperature: 1.350000 Total energy: -842.897315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.897315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.297315 (E_RNA) where: Base-Base interactions energy: -475.514 where: short stacking energy: -190.947 Base-Backbone interact. energy: -0.904 local terms energy: -191.879518 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1054.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.899314 (E_RNA) where: Base-Base interactions energy: -599.498 where: short stacking energy: -237.424 Base-Backbone interact. energy: -2.591 local terms energy: -272.810217 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1038.005490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.005490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.605490 (E_RNA) where: Base-Base interactions energy: -592.325 where: short stacking energy: -251.333 Base-Backbone interact. energy: -0.799 local terms energy: -268.482131 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: -176.400 (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: 212 Temperature: 1.000000 Total energy: -1015.142328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.142328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.142328 (E_RNA) where: Base-Base interactions energy: -583.422 where: short stacking energy: -243.935 Base-Backbone interact. energy: -1.563 local terms energy: -250.157822 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: -180.000 (S_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: 212 Temperature: 1.050000 Total energy: -992.659081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.659081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.259081 (E_RNA) where: Base-Base interactions energy: -572.609 where: short stacking energy: -221.594 Base-Backbone interact. energy: -0.053 local terms energy: -243.596786 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: -176.400 (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: 212 Temperature: 1.100000 Total energy: -972.058606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.058606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.858606 (E_RNA) where: Base-Base interactions energy: -557.477 where: short stacking energy: -236.437 Base-Backbone interact. energy: -1.350 local terms energy: -235.031338 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -178.200 (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: 212 Temperature: 1.150000 Total energy: -972.044993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.044993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.844993 (E_RNA) where: Base-Base interactions energy: -547.102 where: short stacking energy: -230.341 Base-Backbone interact. energy: 1.172 local terms energy: -247.915018 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: -178.200 (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: 212 Temperature: 1.200000 Total energy: -937.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.186977 (E_RNA) where: Base-Base interactions energy: -538.802 where: short stacking energy: -221.084 Base-Backbone interact. energy: -0.489 local terms energy: -219.896188 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: -178.200 (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: 212 Temperature: 1.250000 Total energy: -922.023679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.023679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.223679 (E_RNA) where: Base-Base interactions energy: -507.684 where: short stacking energy: -195.742 Base-Backbone interact. energy: -0.147 local terms energy: -241.392687 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: -172.800 (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: 212 Temperature: 1.300000 Total energy: -875.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.331926 (E_RNA) where: Base-Base interactions energy: -500.754 where: short stacking energy: -211.666 Base-Backbone interact. energy: -0.530 local terms energy: -210.047713 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: -163.800 (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: 212 Temperature: 1.350000 Total energy: -892.032768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.032768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.432768 (E_RNA) where: Base-Base interactions energy: -512.707 where: short stacking energy: -215.766 Base-Backbone interact. energy: -0.826 local terms energy: -203.899305 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1071.945550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.945550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.745550 (E_RNA) where: Base-Base interactions energy: -612.870 where: short stacking energy: -253.198 Base-Backbone interact. energy: -3.271 local terms energy: -277.605096 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: -178.200 (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: 213 Temperature: 0.950000 Total energy: -1035.008982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.008982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.008982 (E_RNA) where: Base-Base interactions energy: -593.468 where: short stacking energy: -248.087 Base-Backbone interact. energy: -1.768 local terms energy: -259.773513 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: -180.000 (S_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: -1005.945759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.945759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.945759 (E_RNA) where: Base-Base interactions energy: -569.933 where: short stacking energy: -235.752 Base-Backbone interact. energy: -0.118 local terms energy: -255.894393 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -985.731705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.731705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.331705 (E_RNA) where: Base-Base interactions energy: -571.235 where: short stacking energy: -225.618 Base-Backbone interact. energy: -3.014 local terms energy: -235.082847 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: -176.400 (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: 213 Temperature: 1.100000 Total energy: -970.584856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.584856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.184856 (E_RNA) where: Base-Base interactions energy: -554.117 where: short stacking energy: -230.839 Base-Backbone interact. energy: -0.740 local terms energy: -239.328055 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: -176.400 (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: 213 Temperature: 1.150000 Total energy: -956.318880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.118880 (E_RNA) where: Base-Base interactions energy: -554.354 where: short stacking energy: -224.659 Base-Backbone interact. energy: -0.899 local terms energy: -222.865633 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: -178.200 (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: 213 Temperature: 1.200000 Total energy: -930.311474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.311474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.311474 (E_RNA) where: Base-Base interactions energy: -529.675 where: short stacking energy: -216.082 Base-Backbone interact. energy: -1.328 local terms energy: -219.308389 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -889.581645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.581645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.781645 (E_RNA) where: Base-Base interactions energy: -507.397 where: short stacking energy: -210.776 Base-Backbone interact. energy: -0.461 local terms energy: -208.924147 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: -172.800 (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: 213 Temperature: 1.300000 Total energy: -884.925330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.925330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.925330 (E_RNA) where: Base-Base interactions energy: -507.067 where: short stacking energy: -213.933 Base-Backbone interact. energy: -1.023 local terms energy: -205.835182 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: -171.000 (S_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: 213 Temperature: 1.350000 Total energy: -886.500866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.500866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.100866 (E_RNA) where: Base-Base interactions energy: -498.326 where: short stacking energy: -199.224 Base-Backbone interact. energy: -1.053 local terms energy: -210.722354 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: -176.400 (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: 214 Temperature: 0.900000 Total energy: -1049.079160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.079160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.879160 (E_RNA) where: Base-Base interactions energy: -598.294 where: short stacking energy: -252.244 Base-Backbone interact. energy: 2.015 local terms energy: -274.600556 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: -178.200 (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: 214 Temperature: 0.950000 Total energy: -1045.897375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.697375 (E_RNA) where: Base-Base interactions energy: -600.214 where: short stacking energy: -260.017 Base-Backbone interact. energy: -2.967 local terms energy: -264.516289 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: -178.200 (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: 214 Temperature: 1.000000 Total energy: -997.751264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.751264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.351264 (E_RNA) where: Base-Base interactions energy: -559.749 where: short stacking energy: -235.648 Base-Backbone interact. energy: -2.303 local terms energy: -259.299183 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -67.892 Dist. restrs. and SS energy: -176.400 (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: 214 Temperature: 1.050000 Total energy: -999.510080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.510080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.310080 (E_RNA) where: Base-Base interactions energy: -563.945 where: short stacking energy: -226.076 Base-Backbone interact. energy: -0.236 local terms energy: -257.129091 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: -178.200 (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: 214 Temperature: 1.100000 Total energy: -981.624057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.624057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.624057 (E_RNA) where: Base-Base interactions energy: -560.193 where: short stacking energy: -237.275 Base-Backbone interact. energy: -1.958 local terms energy: -239.473966 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -180.000 (S_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: 214 Temperature: 1.150000 Total energy: -950.372392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.372392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.172392 (E_RNA) where: Base-Base interactions energy: -535.909 where: short stacking energy: -219.742 Base-Backbone interact. energy: -1.516 local terms energy: -234.748174 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -178.200 (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: 214 Temperature: 1.200000 Total energy: -926.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.420437 (E_RNA) where: Base-Base interactions energy: -528.398 where: short stacking energy: -215.652 Base-Backbone interact. energy: -1.620 local terms energy: -218.402622 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: -178.200 (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: 214 Temperature: 1.250000 Total energy: -899.328223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.328223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.128223 (E_RNA) where: Base-Base interactions energy: -500.096 where: short stacking energy: -207.048 Base-Backbone interact. energy: -0.229 local terms energy: -220.803209 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: -178.200 (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: 214 Temperature: 1.300000 Total energy: -911.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.248826 (E_RNA) where: Base-Base interactions energy: -518.659 where: short stacking energy: -209.516 Base-Backbone interact. energy: -0.937 local terms energy: -217.652965 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: -174.600 (S_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: 214 Temperature: 1.350000 Total energy: -878.761862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.761862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.561862 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -184.415 Base-Backbone interact. energy: -0.617 local terms energy: -220.495224 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: -178.200 (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: 215 Temperature: 0.900000 Total energy: -1035.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.760193 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -248.806 Base-Backbone interact. energy: 1.468 local terms energy: -278.028475 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -74.758 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1056.805795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.805795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.805795 (E_RNA) where: Base-Base interactions energy: -619.395 where: short stacking energy: -258.337 Base-Backbone interact. energy: 0.556 local terms energy: -257.967045 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: -180.000 (S_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: 215 Temperature: 1.000000 Total energy: -995.051945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.051945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.651945 (E_RNA) where: Base-Base interactions energy: -559.756 where: short stacking energy: -238.886 Base-Backbone interact. energy: -0.624 local terms energy: -258.271767 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: -176.400 (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: 215 Temperature: 1.050000 Total energy: -987.817660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.817660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.617660 (E_RNA) where: Base-Base interactions energy: -570.345 where: short stacking energy: -228.359 Base-Backbone interact. energy: -1.015 local terms energy: -238.257496 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: -178.200 (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: 215 Temperature: 1.100000 Total energy: -979.700736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.700736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.700736 (E_RNA) where: Base-Base interactions energy: -555.927 where: short stacking energy: -230.024 Base-Backbone interact. energy: -1.457 local terms energy: -242.316590 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: -180.000 (S_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: 215 Temperature: 1.150000 Total energy: -947.421859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.421859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.221859 (E_RNA) where: Base-Base interactions energy: -538.732 where: short stacking energy: -220.233 Base-Backbone interact. energy: 0.968 local terms energy: -231.457796 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: -178.200 (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: 215 Temperature: 1.200000 Total energy: -929.008281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.008281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.808281 (E_RNA) where: Base-Base interactions energy: -536.736 where: short stacking energy: -227.146 Base-Backbone interact. energy: -0.052 local terms energy: -214.020588 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: -178.200 (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: 215 Temperature: 1.250000 Total energy: -915.615603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.615603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.015603 (E_RNA) where: Base-Base interactions energy: -524.017 where: short stacking energy: -220.174 Base-Backbone interact. energy: -0.900 local terms energy: -216.098658 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -174.600 (S_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: 215 Temperature: 1.300000 Total energy: -860.864206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.864206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.064206 (E_RNA) where: Base-Base interactions energy: -491.247 where: short stacking energy: -197.112 Base-Backbone interact. energy: -0.677 local terms energy: -196.140621 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: -172.800 (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: 215 Temperature: 1.350000 Total energy: -885.928983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.928983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.328983 (E_RNA) where: Base-Base interactions energy: -508.708 where: short stacking energy: -208.858 Base-Backbone interact. energy: -0.795 local terms energy: -201.825460 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1062.316816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.316816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.316816 (E_RNA) where: Base-Base interactions energy: -621.453 where: short stacking energy: -255.142 Base-Backbone interact. energy: -1.883 local terms energy: -258.980910 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1031.868231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.868231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.468231 (E_RNA) where: Base-Base interactions energy: -590.258 where: short stacking energy: -247.536 Base-Backbone interact. energy: -0.521 local terms energy: -264.689022 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: -176.400 (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: 216 Temperature: 1.000000 Total energy: -1012.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.906983 (E_RNA) where: Base-Base interactions energy: -581.958 where: short stacking energy: -239.901 Base-Backbone interact. energy: -0.580 local terms energy: -253.369004 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: -176.400 (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: 216 Temperature: 1.050000 Total energy: -997.727547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.727547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.527547 (E_RNA) where: Base-Base interactions energy: -574.859 where: short stacking energy: -238.035 Base-Backbone interact. energy: -1.617 local terms energy: -243.051087 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: -178.200 (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: 216 Temperature: 1.100000 Total energy: -971.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.909809 (E_RNA) where: Base-Base interactions energy: -538.714 where: short stacking energy: -232.388 Base-Backbone interact. energy: -0.976 local terms energy: -253.220412 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: -178.200 (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: 216 Temperature: 1.150000 Total energy: -972.139993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.139993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.539993 (E_RNA) where: Base-Base interactions energy: -549.893 where: short stacking energy: -221.257 Base-Backbone interact. energy: -0.527 local terms energy: -247.119358 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -174.600 (S_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: 216 Temperature: 1.200000 Total energy: -935.158623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.158623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.758623 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -217.283 Base-Backbone interact. energy: -0.978 local terms energy: -228.935534 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: -176.400 (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: 216 Temperature: 1.250000 Total energy: -911.921101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.921101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.921101 (E_RNA) where: Base-Base interactions energy: -524.302 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.265 local terms energy: -216.353990 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -171.000 (S_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: -900.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.126058 (E_RNA) where: Base-Base interactions energy: -515.718 where: short stacking energy: -200.276 Base-Backbone interact. energy: 2.400 local terms energy: -210.807313 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -871.119497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.119497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.119497 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -189.647 Base-Backbone interact. energy: -0.583 local terms energy: -202.177764 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1058.168293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.168293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.168293 (E_RNA) where: Base-Base interactions energy: -597.883 where: short stacking energy: -248.244 Base-Backbone interact. energy: -0.736 local terms energy: -279.549698 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: -180.000 (S_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: -1036.001129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.001129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.801129 (E_RNA) where: Base-Base interactions energy: -588.834 where: short stacking energy: -266.793 Base-Backbone interact. energy: -1.489 local terms energy: -267.478017 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: -178.200 (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: 217 Temperature: 1.000000 Total energy: -988.051438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.051438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.651438 (E_RNA) where: Base-Base interactions energy: -557.246 where: short stacking energy: -225.915 Base-Backbone interact. energy: -1.093 local terms energy: -253.312398 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: -176.400 (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: 217 Temperature: 1.050000 Total energy: -994.080872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.080872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.080872 (E_RNA) where: Base-Base interactions energy: -572.954 where: short stacking energy: -233.696 Base-Backbone interact. energy: -0.692 local terms energy: -240.433978 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -180.000 (S_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: 217 Temperature: 1.100000 Total energy: -978.136683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.136683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.136683 (E_RNA) where: Base-Base interactions energy: -561.560 where: short stacking energy: -229.587 Base-Backbone interact. energy: -0.319 local terms energy: -236.257547 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -962.399408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.399408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.799408 (E_RNA) where: Base-Base interactions energy: -542.709 where: short stacking energy: -225.769 Base-Backbone interact. energy: -1.934 local terms energy: -243.156472 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -933.027371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.027371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.027371 (E_RNA) where: Base-Base interactions energy: -524.601 where: short stacking energy: -223.676 Base-Backbone interact. energy: -1.643 local terms energy: -235.783447 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: -171.000 (S_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: 217 Temperature: 1.250000 Total energy: -919.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.603628 (E_RNA) where: Base-Base interactions energy: -528.728 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.837 local terms energy: -219.038032 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: -171.000 (S_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: 217 Temperature: 1.300000 Total energy: -895.011045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.011045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.611045 (E_RNA) where: Base-Base interactions energy: -512.729 where: short stacking energy: -213.314 Base-Backbone interact. energy: -0.443 local terms energy: -205.438376 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -865.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.178668 (E_RNA) where: Base-Base interactions energy: -485.891 where: short stacking energy: -203.741 Base-Backbone interact. energy: -0.343 local terms energy: -209.945385 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: -169.200 (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: 218 Temperature: 0.900000 Total energy: -1059.548924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.548924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.348924 (E_RNA) where: Base-Base interactions energy: -607.902 where: short stacking energy: -258.178 Base-Backbone interact. energy: -2.360 local terms energy: -271.087683 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: -178.200 (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: 218 Temperature: 0.950000 Total energy: -1040.631380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.431380 (E_RNA) where: Base-Base interactions energy: -587.945 where: short stacking energy: -241.164 Base-Backbone interact. energy: -1.152 local terms energy: -273.334933 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: -178.200 (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: 218 Temperature: 1.000000 Total energy: -996.354823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.354823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.154823 (E_RNA) where: Base-Base interactions energy: -576.546 where: short stacking energy: -240.200 Base-Backbone interact. energy: 0.449 local terms energy: -242.057045 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: -178.200 (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: 218 Temperature: 1.050000 Total energy: -996.382760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.382760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.982760 (E_RNA) where: Base-Base interactions energy: -566.474 where: short stacking energy: -241.836 Base-Backbone interact. energy: -1.060 local terms energy: -252.448734 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: -176.400 (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: 218 Temperature: 1.100000 Total energy: -994.199234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.199234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.999234 (E_RNA) where: Base-Base interactions energy: -570.586 where: short stacking energy: -242.722 Base-Backbone interact. energy: -0.089 local terms energy: -245.324455 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: -178.200 (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: 218 Temperature: 1.150000 Total energy: -965.391168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.391168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.191168 (E_RNA) where: Base-Base interactions energy: -558.488 where: short stacking energy: -236.785 Base-Backbone interact. energy: -1.733 local terms energy: -226.970321 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: -178.200 (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: 218 Temperature: 1.200000 Total energy: -940.587965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.587965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.987965 (E_RNA) where: Base-Base interactions energy: -539.073 where: short stacking energy: -224.390 Base-Backbone interact. energy: -1.351 local terms energy: -225.563218 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: -174.600 (S_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: 218 Temperature: 1.250000 Total energy: -923.186007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.186007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.986007 (E_RNA) where: Base-Base interactions energy: -536.722 where: short stacking energy: -219.120 Base-Backbone interact. energy: -0.777 local terms energy: -207.487547 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: -178.200 (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: 218 Temperature: 1.300000 Total energy: -914.503892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.503892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.103892 (E_RNA) where: Base-Base interactions energy: -539.411 where: short stacking energy: -215.236 Base-Backbone interact. energy: -2.092 local terms energy: -196.600339 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -54.787 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -834.177399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.177399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.177399 (E_RNA) where: Base-Base interactions energy: -476.782 where: short stacking energy: -190.025 Base-Backbone interact. energy: -3.039 local terms energy: -183.356493 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: -171.000 (S_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: 219 Temperature: 0.900000 Total energy: -1033.481180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.481180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.281180 (E_RNA) where: Base-Base interactions energy: -596.014 where: short stacking energy: -247.678 Base-Backbone interact. energy: 0.860 local terms energy: -260.127834 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 0.950000 Total energy: -1031.864356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.864356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.864356 (E_RNA) where: Base-Base interactions energy: -587.926 where: short stacking energy: -246.197 Base-Backbone interact. energy: 2.094 local terms energy: -266.032426 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1012.160215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.160215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.960215 (E_RNA) where: Base-Base interactions energy: -573.497 where: short stacking energy: -248.240 Base-Backbone interact. energy: -0.788 local terms energy: -259.675338 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 1.050000 Total energy: -1016.673113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.473113 (E_RNA) where: Base-Base interactions energy: -573.661 where: short stacking energy: -249.520 Base-Backbone interact. energy: -1.237 local terms energy: -263.574686 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 1.100000 Total energy: -977.671413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.671413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.471413 (E_RNA) where: Base-Base interactions energy: -572.100 where: short stacking energy: -231.346 Base-Backbone interact. energy: -0.300 local terms energy: -227.071899 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 1.150000 Total energy: -937.570054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.570054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.370054 (E_RNA) where: Base-Base interactions energy: -525.215 where: short stacking energy: -213.326 Base-Backbone interact. energy: -0.646 local terms energy: -233.509013 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 1.200000 Total energy: -948.786200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.786200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.586200 (E_RNA) where: Base-Base interactions energy: -542.400 where: short stacking energy: -227.079 Base-Backbone interact. energy: 1.727 local terms energy: -229.913543 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 1.250000 Total energy: -894.425319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.425319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.625319 (E_RNA) where: Base-Base interactions energy: -506.748 where: short stacking energy: -194.565 Base-Backbone interact. energy: -2.478 local terms energy: -212.398920 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: -172.800 (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: 219 Temperature: 1.300000 Total energy: -910.384876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.384876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.184876 (E_RNA) where: Base-Base interactions energy: -522.251 where: short stacking energy: -212.826 Base-Backbone interact. energy: 0.044 local terms energy: -209.977361 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: -178.200 (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: 219 Temperature: 1.350000 Total energy: -841.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.449537 (E_RNA) where: Base-Base interactions energy: -457.680 where: short stacking energy: -171.578 Base-Backbone interact. energy: -1.081 local terms energy: -216.688003 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -165.600 (S_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: 220 Temperature: 0.900000 Total energy: -1046.545147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.545147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.145147 (E_RNA) where: Base-Base interactions energy: -601.302 where: short stacking energy: -255.183 Base-Backbone interact. energy: -1.019 local terms energy: -267.824560 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: -176.400 (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: 220 Temperature: 0.950000 Total energy: -1031.690950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.690950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.690950 (E_RNA) where: Base-Base interactions energy: -588.898 where: short stacking energy: -237.237 Base-Backbone interact. energy: -0.990 local terms energy: -261.802233 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1005.631977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.631977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.031977 (E_RNA) where: Base-Base interactions energy: -565.139 where: short stacking energy: -244.184 Base-Backbone interact. energy: -0.634 local terms energy: -265.259197 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -994.231234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.231234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.031234 (E_RNA) where: Base-Base interactions energy: -569.844 where: short stacking energy: -240.646 Base-Backbone interact. energy: -1.053 local terms energy: -245.134082 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: -178.200 (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: 220 Temperature: 1.100000 Total energy: -970.206026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.206026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.006026 (E_RNA) where: Base-Base interactions energy: -557.574 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.554 local terms energy: -233.877622 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: -178.200 (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: 220 Temperature: 1.150000 Total energy: -963.981288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.981288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.581288 (E_RNA) where: Base-Base interactions energy: -563.286 where: short stacking energy: -227.029 Base-Backbone interact. energy: 4.319 local terms energy: -228.614708 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: -176.400 (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: 220 Temperature: 1.200000 Total energy: -915.716294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.716294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.516294 (E_RNA) where: Base-Base interactions energy: -516.425 where: short stacking energy: -198.859 Base-Backbone interact. energy: -0.906 local terms energy: -220.185238 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: -178.200 (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: 220 Temperature: 1.250000 Total energy: -937.847434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.847434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.047434 (E_RNA) where: Base-Base interactions energy: -532.088 where: short stacking energy: -219.181 Base-Backbone interact. energy: -0.328 local terms energy: -232.631856 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: -172.800 (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: 220 Temperature: 1.300000 Total energy: -840.128873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.128873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.128873 (E_RNA) where: Base-Base interactions energy: -479.374 where: short stacking energy: -189.158 Base-Backbone interact. energy: -0.809 local terms energy: -197.945829 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -913.902171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.902171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.302171 (E_RNA) where: Base-Base interactions energy: -535.008 where: short stacking energy: -224.136 Base-Backbone interact. energy: 0.117 local terms energy: -204.411045 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: -174.600 (S_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: 221 Temperature: 0.900000 Total energy: -1039.423955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.423955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.423955 (E_RNA) where: Base-Base interactions energy: -592.046 where: short stacking energy: -253.922 Base-Backbone interact. energy: -0.940 local terms energy: -266.438062 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1025.968664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.968664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.768664 (E_RNA) where: Base-Base interactions energy: -609.575 where: short stacking energy: -246.149 Base-Backbone interact. energy: -0.536 local terms energy: -237.657911 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: -178.200 (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: 221 Temperature: 1.000000 Total energy: -1025.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.930258 (E_RNA) where: Base-Base interactions energy: -582.723 where: short stacking energy: -242.486 Base-Backbone interact. energy: -3.052 local terms energy: -263.155249 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: -176.400 (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: 221 Temperature: 1.050000 Total energy: -1004.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.532016 (E_RNA) where: Base-Base interactions energy: -566.761 where: short stacking energy: -244.799 Base-Backbone interact. energy: 0.544 local terms energy: -258.315412 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -970.196538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.196538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.196538 (E_RNA) where: Base-Base interactions energy: -544.360 where: short stacking energy: -230.638 Base-Backbone interact. energy: -2.216 local terms energy: -243.620261 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -959.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.138466 (E_RNA) where: Base-Base interactions energy: -548.281 where: short stacking energy: -217.794 Base-Backbone interact. energy: -1.529 local terms energy: -229.327769 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -940.524209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.524209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.924209 (E_RNA) where: Base-Base interactions energy: -539.047 where: short stacking energy: -224.938 Base-Backbone interact. energy: -1.514 local terms energy: -225.363952 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -57.508 Dist. restrs. and SS energy: -174.600 (S_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: 221 Temperature: 1.250000 Total energy: -918.222320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.222320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.222320 (E_RNA) where: Base-Base interactions energy: -515.972 where: short stacking energy: -220.529 Base-Backbone interact. energy: -1.021 local terms energy: -221.229320 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -862.879384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.879384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.879384 (E_RNA) where: Base-Base interactions energy: -477.297 where: short stacking energy: -199.927 Base-Backbone interact. energy: -0.686 local terms energy: -213.896273 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -891.573241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.573241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.773241 (E_RNA) where: Base-Base interactions energy: -504.839 where: short stacking energy: -211.832 Base-Backbone interact. energy: -0.786 local terms energy: -213.148233 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: -172.800 (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: 222 Temperature: 0.900000 Total energy: -1046.781419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.781419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.381419 (E_RNA) where: Base-Base interactions energy: -602.482 where: short stacking energy: -266.188 Base-Backbone interact. energy: -1.420 local terms energy: -266.478789 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: -176.400 (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: 222 Temperature: 0.950000 Total energy: -1031.124802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.124802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.924802 (E_RNA) where: Base-Base interactions energy: -580.439 where: short stacking energy: -255.088 Base-Backbone interact. energy: -1.390 local terms energy: -271.095688 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: -178.200 (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: 222 Temperature: 1.000000 Total energy: -1020.009703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.009703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.009703 (E_RNA) where: Base-Base interactions energy: -584.058 where: short stacking energy: -245.735 Base-Backbone interact. energy: 0.212 local terms energy: -256.163608 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -987.323278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.323278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.323278 (E_RNA) where: Base-Base interactions energy: -560.286 where: short stacking energy: -232.903 Base-Backbone interact. energy: 0.479 local terms energy: -247.516219 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -967.055453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.055453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.855453 (E_RNA) where: Base-Base interactions energy: -540.906 where: short stacking energy: -230.784 Base-Backbone interact. energy: 0.256 local terms energy: -248.205216 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: -178.200 (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: 222 Temperature: 1.150000 Total energy: -959.402267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.402267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.202267 (E_RNA) where: Base-Base interactions energy: -544.579 where: short stacking energy: -228.723 Base-Backbone interact. energy: -1.677 local terms energy: -234.945802 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: -178.200 (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: 222 Temperature: 1.200000 Total energy: -943.448839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.448839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.848839 (E_RNA) where: Base-Base interactions energy: -541.128 where: short stacking energy: -228.519 Base-Backbone interact. energy: -0.631 local terms energy: -227.089429 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -914.028730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.028730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.428730 (E_RNA) where: Base-Base interactions energy: -528.478 where: short stacking energy: -212.491 Base-Backbone interact. energy: -1.882 local terms energy: -209.068689 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -896.089481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.089481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.489481 (E_RNA) where: Base-Base interactions energy: -501.965 where: short stacking energy: -205.232 Base-Backbone interact. energy: -1.355 local terms energy: -227.169569 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -867.321035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.321035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.921035 (E_RNA) where: Base-Base interactions energy: -489.838 where: short stacking energy: -189.169 Base-Backbone interact. energy: -0.479 local terms energy: -209.604273 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: -167.400 (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: 223 Temperature: 0.900000 Total energy: -1027.392496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.392496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.992496 (E_RNA) where: Base-Base interactions energy: -580.844 where: short stacking energy: -231.659 Base-Backbone interact. energy: -2.256 local terms energy: -267.892261 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: -176.400 (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: 223 Temperature: 0.950000 Total energy: -1033.465931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.465931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.065931 (E_RNA) where: Base-Base interactions energy: -588.268 where: short stacking energy: -250.576 Base-Backbone interact. energy: -2.668 local terms energy: -266.130186 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: -176.400 (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: 223 Temperature: 1.000000 Total energy: -1022.136573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.136573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.936573 (E_RNA) where: Base-Base interactions energy: -590.512 where: short stacking energy: -239.071 Base-Backbone interact. energy: -1.188 local terms energy: -252.236739 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: -178.200 (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: 223 Temperature: 1.050000 Total energy: -981.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.609553 (E_RNA) where: Base-Base interactions energy: -558.275 where: short stacking energy: -227.634 Base-Backbone interact. energy: -0.297 local terms energy: -243.036869 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -969.610734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.610734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.410734 (E_RNA) where: Base-Base interactions energy: -534.291 where: short stacking energy: -217.394 Base-Backbone interact. energy: -0.350 local terms energy: -256.769155 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: -178.200 (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: 223 Temperature: 1.150000 Total energy: -956.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.292278 (E_RNA) where: Base-Base interactions energy: -546.850 where: short stacking energy: -228.494 Base-Backbone interact. energy: -0.442 local terms energy: -232.999748 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: -176.400 (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: 223 Temperature: 1.200000 Total energy: -938.892433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.892433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.692433 (E_RNA) where: Base-Base interactions energy: -537.800 where: short stacking energy: -222.548 Base-Backbone interact. energy: 0.526 local terms energy: -223.417948 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: -178.200 (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: 223 Temperature: 1.250000 Total energy: -919.945719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.945719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.545719 (E_RNA) where: Base-Base interactions energy: -529.180 where: short stacking energy: -211.364 Base-Backbone interact. energy: -1.389 local terms energy: -212.976169 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: -176.400 (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: 223 Temperature: 1.300000 Total energy: -896.733558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.733558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.133558 (E_RNA) where: Base-Base interactions energy: -503.761 where: short stacking energy: -200.315 Base-Backbone interact. energy: -0.341 local terms energy: -218.030726 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -881.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.059200 (E_RNA) where: Base-Base interactions energy: -502.983 where: short stacking energy: -205.002 Base-Backbone interact. energy: 1.935 local terms energy: -206.011639 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1033.986241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.986241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.986241 (E_RNA) where: Base-Base interactions energy: -587.273 where: short stacking energy: -253.465 Base-Backbone interact. energy: -3.425 local terms energy: -263.287994 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: -180.000 (S_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: 224 Temperature: 0.950000 Total energy: -1026.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.502616 (E_RNA) where: Base-Base interactions energy: -586.900 where: short stacking energy: -253.541 Base-Backbone interact. energy: -0.437 local terms energy: -261.165965 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: -178.200 (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: 224 Temperature: 1.000000 Total energy: -1007.797715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.797715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.597715 (E_RNA) where: Base-Base interactions energy: -580.475 where: short stacking energy: -246.699 Base-Backbone interact. energy: -2.314 local terms energy: -246.808444 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: -178.200 (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: 224 Temperature: 1.050000 Total energy: -1006.587122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.587122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.387122 (E_RNA) where: Base-Base interactions energy: -584.227 where: short stacking energy: -236.139 Base-Backbone interact. energy: 0.868 local terms energy: -245.027971 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: -178.200 (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: 224 Temperature: 1.100000 Total energy: -986.789170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.789170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.589170 (E_RNA) where: Base-Base interactions energy: -558.756 where: short stacking energy: -230.859 Base-Backbone interact. energy: -0.707 local terms energy: -249.126623 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: -178.200 (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: 224 Temperature: 1.150000 Total energy: -958.982453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.982453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.782453 (E_RNA) where: Base-Base interactions energy: -535.932 where: short stacking energy: -224.607 Base-Backbone interact. energy: -1.992 local terms energy: -242.858160 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: -178.200 (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: 224 Temperature: 1.200000 Total energy: -942.893796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.893796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.493796 (E_RNA) where: Base-Base interactions energy: -535.763 where: short stacking energy: -226.429 Base-Backbone interact. energy: 0.571 local terms energy: -231.302573 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: -176.400 (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: 224 Temperature: 1.250000 Total energy: -948.596955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.596955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.596955 (E_RNA) where: Base-Base interactions energy: -553.880 where: short stacking energy: -223.673 Base-Backbone interact. energy: 0.168 local terms energy: -214.885007 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: -180.000 (S_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: 224 Temperature: 1.300000 Total energy: -897.609053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.609053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.209053 (E_RNA) where: Base-Base interactions energy: -514.269 where: short stacking energy: -206.780 Base-Backbone interact. energy: -1.071 local terms energy: -205.868469 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -875.448461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.448461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.848461 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -198.737 Base-Backbone interact. energy: -0.860 local terms energy: -202.873088 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1055.069577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.069577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.869577 (E_RNA) where: Base-Base interactions energy: -599.822 where: short stacking energy: -257.993 Base-Backbone interact. energy: -0.720 local terms energy: -276.327957 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: -178.200 (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: 225 Temperature: 0.950000 Total energy: -1029.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.633960 (E_RNA) where: Base-Base interactions energy: -584.261 where: short stacking energy: -251.004 Base-Backbone interact. energy: -1.435 local terms energy: -265.937928 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: -178.200 (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: 225 Temperature: 1.000000 Total energy: -1002.644539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.644539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.444539 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -234.661 Base-Backbone interact. energy: 0.891 local terms energy: -259.258283 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -72.881 Dist. restrs. and SS energy: -178.200 (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: 225 Temperature: 1.050000 Total energy: -1011.775056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.775056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.575056 (E_RNA) where: Base-Base interactions energy: -568.107 where: short stacking energy: -227.586 Base-Backbone interact. energy: -0.389 local terms energy: -265.079712 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: -178.200 (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: 225 Temperature: 1.100000 Total energy: -968.703943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.703943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.303943 (E_RNA) where: Base-Base interactions energy: -553.330 where: short stacking energy: -233.287 Base-Backbone interact. energy: 0.601 local terms energy: -239.575020 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -946.164725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.164725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.764725 (E_RNA) where: Base-Base interactions energy: -530.095 where: short stacking energy: -222.988 Base-Backbone interact. energy: -1.244 local terms energy: -238.425487 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: -176.400 (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: 225 Temperature: 1.200000 Total energy: -943.329919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.329919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.129919 (E_RNA) where: Base-Base interactions energy: -533.390 where: short stacking energy: -227.243 Base-Backbone interact. energy: -0.785 local terms energy: -230.954927 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: -178.200 (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: 225 Temperature: 1.250000 Total energy: -935.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.130417 (E_RNA) where: Base-Base interactions energy: -527.319 where: short stacking energy: -219.665 Base-Backbone interact. energy: -0.557 local terms energy: -229.254153 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: -178.200 (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: 225 Temperature: 1.300000 Total energy: -905.044713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.044713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.044713 (E_RNA) where: Base-Base interactions energy: -514.917 where: short stacking energy: -207.533 Base-Backbone interact. energy: -0.485 local terms energy: -209.642585 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: -180.000 (S_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: 225 Temperature: 1.350000 Total energy: -868.602511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.602511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.402511 (E_RNA) where: Base-Base interactions energy: -469.791 where: short stacking energy: -175.769 Base-Backbone interact. energy: -1.009 local terms energy: -219.603183 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: -178.200 (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: 226 Temperature: 0.900000 Total energy: -1048.426933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.426933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.226933 (E_RNA) where: Base-Base interactions energy: -597.504 where: short stacking energy: -257.494 Base-Backbone interact. energy: 0.176 local terms energy: -272.898765 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -70.623 Dist. restrs. and SS energy: -178.200 (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: 226 Temperature: 0.950000 Total energy: -1025.358749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.358749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.358749 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -242.382 Base-Backbone interact. energy: -1.962 local terms energy: -244.171237 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1033.925610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.925610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.725610 (E_RNA) where: Base-Base interactions energy: -597.046 where: short stacking energy: -244.580 Base-Backbone interact. energy: -1.991 local terms energy: -256.687870 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -73.771 Dist. restrs. and SS energy: -178.200 (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: 226 Temperature: 1.050000 Total energy: -981.466076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.466076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.866076 (E_RNA) where: Base-Base interactions energy: -562.690 where: short stacking energy: -235.216 Base-Backbone interact. energy: 1.051 local terms energy: -245.227149 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -975.327278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.327278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.327278 (E_RNA) where: Base-Base interactions energy: -568.482 where: short stacking energy: -248.233 Base-Backbone interact. energy: 0.368 local terms energy: -227.213550 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -922.161614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.961614 (E_RNA) where: Base-Base interactions energy: -529.747 where: short stacking energy: -206.037 Base-Backbone interact. energy: -0.190 local terms energy: -214.025167 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: -178.200 (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: 226 Temperature: 1.200000 Total energy: -945.991096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.991096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.591096 (E_RNA) where: Base-Base interactions energy: -537.910 where: short stacking energy: -215.079 Base-Backbone interact. energy: -1.027 local terms energy: -239.654754 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: -167.400 (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: 226 Temperature: 1.250000 Total energy: -917.591059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.591059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.191059 (E_RNA) where: Base-Base interactions energy: -514.977 where: short stacking energy: -217.740 Base-Backbone interact. energy: -2.070 local terms energy: -224.144427 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: -176.400 (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: 226 Temperature: 1.300000 Total energy: -917.160137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.160137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.960137 (E_RNA) where: Base-Base interactions energy: -528.547 where: short stacking energy: -217.335 Base-Backbone interact. energy: 2.352 local terms energy: -212.765272 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: -178.200 (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: 226 Temperature: 1.350000 Total energy: -878.968700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.968700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.768700 (E_RNA) where: Base-Base interactions energy: -491.758 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.416 local terms energy: -207.594361 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: -178.200 (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: 227 Temperature: 0.900000 Total energy: -1042.418113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.418113 (E_RNA) where: Base-Base interactions energy: -600.458 where: short stacking energy: -256.251 Base-Backbone interact. energy: -1.286 local terms energy: -260.674438 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1035.745414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.745414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.145414 (E_RNA) where: Base-Base interactions energy: -590.645 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.608 local terms energy: -269.892335 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1023.869477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.869477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.469477 (E_RNA) where: Base-Base interactions energy: -581.197 where: short stacking energy: -243.980 Base-Backbone interact. energy: -0.172 local terms energy: -266.100281 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: -176.400 (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: 227 Temperature: 1.050000 Total energy: -986.320290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.320290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.120290 (E_RNA) where: Base-Base interactions energy: -560.293 where: short stacking energy: -237.957 Base-Backbone interact. energy: 0.920 local terms energy: -248.746633 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: -178.200 (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: 227 Temperature: 1.100000 Total energy: -958.947452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.947452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.747452 (E_RNA) where: Base-Base interactions energy: -537.765 where: short stacking energy: -218.076 Base-Backbone interact. energy: -0.524 local terms energy: -242.458183 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: -178.200 (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: 227 Temperature: 1.150000 Total energy: -940.627126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.627126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.227126 (E_RNA) where: Base-Base interactions energy: -521.180 where: short stacking energy: -203.576 Base-Backbone interact. energy: -1.420 local terms energy: -241.627234 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: -176.400 (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: 227 Temperature: 1.200000 Total energy: -937.639798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.639798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.439798 (E_RNA) where: Base-Base interactions energy: -534.599 where: short stacking energy: -220.282 Base-Backbone interact. energy: -1.569 local terms energy: -223.271931 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: -178.200 (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: 227 Temperature: 1.250000 Total energy: -943.201196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.201196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.001196 (E_RNA) where: Base-Base interactions energy: -535.079 where: short stacking energy: -220.709 Base-Backbone interact. energy: 1.284 local terms energy: -231.206039 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: -178.200 (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: 227 Temperature: 1.300000 Total energy: -894.983201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.983201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.583201 (E_RNA) where: Base-Base interactions energy: -501.786 where: short stacking energy: -207.592 Base-Backbone interact. energy: 2.776 local terms energy: -219.572888 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -65.717 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -891.566960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.566960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.366960 (E_RNA) where: Base-Base interactions energy: -493.813 where: short stacking energy: -192.633 Base-Backbone interact. energy: 1.368 local terms energy: -220.922297 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: -178.200 (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: 228 Temperature: 0.900000 Total energy: -1057.132067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.132067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.532067 (E_RNA) where: Base-Base interactions energy: -605.588 where: short stacking energy: -267.702 Base-Backbone interact. energy: -2.213 local terms energy: -274.731138 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: -174.600 (S_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: 228 Temperature: 0.950000 Total energy: -1025.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.560910 (E_RNA) where: Base-Base interactions energy: -570.354 where: short stacking energy: -235.686 Base-Backbone interact. energy: -1.026 local terms energy: -274.180928 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -76.597 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1024.897373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.697373 (E_RNA) where: Base-Base interactions energy: -585.260 where: short stacking energy: -247.120 Base-Backbone interact. energy: -0.300 local terms energy: -261.136711 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: -178.200 (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: 228 Temperature: 1.050000 Total energy: -977.754059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.754059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.954059 (E_RNA) where: Base-Base interactions energy: -548.458 where: short stacking energy: -231.832 Base-Backbone interact. energy: -0.311 local terms energy: -256.184523 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -988.225612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.225612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.825612 (E_RNA) where: Base-Base interactions energy: -561.212 where: short stacking energy: -236.546 Base-Backbone interact. energy: -2.088 local terms energy: -248.525639 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: -176.400 (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: 228 Temperature: 1.150000 Total energy: -965.131399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.131399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.931399 (E_RNA) where: Base-Base interactions energy: -553.591 where: short stacking energy: -232.641 Base-Backbone interact. energy: -1.240 local terms energy: -232.100208 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: -178.200 (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: 228 Temperature: 1.200000 Total energy: -927.700368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.700368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.900368 (E_RNA) where: Base-Base interactions energy: -527.122 where: short stacking energy: -222.564 Base-Backbone interact. energy: 1.920 local terms energy: -229.698452 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: -172.800 (S_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: 228 Temperature: 1.250000 Total energy: -923.900238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.900238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.500238 (E_RNA) where: Base-Base interactions energy: -507.570 where: short stacking energy: -215.602 Base-Backbone interact. energy: -0.001 local terms energy: -239.928669 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: -176.400 (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: 228 Temperature: 1.300000 Total energy: -905.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.703211 (E_RNA) where: Base-Base interactions energy: -522.480 where: short stacking energy: -222.120 Base-Backbone interact. energy: 0.043 local terms energy: -212.266294 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: -171.000 (S_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: 228 Temperature: 1.350000 Total energy: -877.666329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.666329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.666329 (E_RNA) where: Base-Base interactions energy: -489.897 where: short stacking energy: -200.115 Base-Backbone interact. energy: -1.341 local terms energy: -215.428192 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1045.419718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.419718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.619718 (E_RNA) where: Base-Base interactions energy: -609.870 where: short stacking energy: -245.178 Base-Backbone interact. energy: -0.422 local terms energy: -262.327286 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: -172.800 (S_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: 229 Temperature: 0.950000 Total energy: -1017.216160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.216160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.016160 (E_RNA) where: Base-Base interactions energy: -572.260 where: short stacking energy: -235.363 Base-Backbone interact. energy: -2.730 local terms energy: -264.025870 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: -178.200 (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: 229 Temperature: 1.000000 Total energy: -1013.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.810082 (E_RNA) where: Base-Base interactions energy: -587.074 where: short stacking energy: -258.147 Base-Backbone interact. energy: -0.498 local terms energy: -247.238236 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: -178.200 (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: 229 Temperature: 1.050000 Total energy: -982.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.810222 (E_RNA) where: Base-Base interactions energy: -563.400 where: short stacking energy: -224.195 Base-Backbone interact. energy: 0.150 local terms energy: -239.560871 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -947.944328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.944328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.944328 (E_RNA) where: Base-Base interactions energy: -529.079 where: short stacking energy: -226.732 Base-Backbone interact. energy: -0.656 local terms energy: -238.208593 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -973.673203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.673203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.273203 (E_RNA) where: Base-Base interactions energy: -552.365 where: short stacking energy: -227.815 Base-Backbone interact. energy: -2.008 local terms energy: -242.900184 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: -176.400 (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: 229 Temperature: 1.200000 Total energy: -948.751585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.751585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.351585 (E_RNA) where: Base-Base interactions energy: -529.352 where: short stacking energy: -211.675 Base-Backbone interact. energy: -1.713 local terms energy: -241.286661 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -67.993 Dist. restrs. and SS energy: -176.400 (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: 229 Temperature: 1.250000 Total energy: -916.469343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.469343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.469343 (E_RNA) where: Base-Base interactions energy: -508.550 where: short stacking energy: -211.916 Base-Backbone interact. energy: -0.409 local terms energy: -227.510320 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: -180.000 (S_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: 229 Temperature: 1.300000 Total energy: -890.597515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.597515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.197515 (E_RNA) where: Base-Base interactions energy: -501.595 where: short stacking energy: -190.540 Base-Backbone interact. energy: 2.475 local terms energy: -215.077454 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -895.923160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.923160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.523160 (E_RNA) where: Base-Base interactions energy: -500.825 where: short stacking energy: -204.402 Base-Backbone interact. energy: -0.661 local terms energy: -218.037297 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: -176.400 (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: 230 Temperature: 0.900000 Total energy: -1059.906960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.906960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.306960 (E_RNA) where: Base-Base interactions energy: -618.683 where: short stacking energy: -251.237 Base-Backbone interact. energy: -1.651 local terms energy: -264.973122 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: -174.600 (S_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: 230 Temperature: 0.950000 Total energy: -1034.444071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.444071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.444071 (E_RNA) where: Base-Base interactions energy: -586.978 where: short stacking energy: -251.714 Base-Backbone interact. energy: -0.663 local terms energy: -266.802931 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1015.768290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.768290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.568290 (E_RNA) where: Base-Base interactions energy: -584.767 where: short stacking energy: -229.093 Base-Backbone interact. energy: -0.399 local terms energy: -252.402977 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: -178.200 (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: 230 Temperature: 1.050000 Total energy: -995.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.748191 (E_RNA) where: Base-Base interactions energy: -565.937 where: short stacking energy: -234.804 Base-Backbone interact. energy: -0.944 local terms energy: -259.866727 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: -169.200 (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: 230 Temperature: 1.100000 Total energy: -948.139085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.139085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.139085 (E_RNA) where: Base-Base interactions energy: -540.444 where: short stacking energy: -220.661 Base-Backbone interact. energy: 0.746 local terms energy: -228.441436 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -947.011764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.011764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.011764 (E_RNA) where: Base-Base interactions energy: -538.007 where: short stacking energy: -220.240 Base-Backbone interact. energy: -1.208 local terms energy: -227.797059 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: -180.000 (S_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: 230 Temperature: 1.200000 Total energy: -934.649491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.649491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.449491 (E_RNA) where: Base-Base interactions energy: -546.112 where: short stacking energy: -223.893 Base-Backbone interact. energy: 0.760 local terms energy: -211.097460 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: -178.200 (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: 230 Temperature: 1.250000 Total energy: -896.061503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.061503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.061503 (E_RNA) where: Base-Base interactions energy: -509.579 where: short stacking energy: -208.865 Base-Backbone interact. energy: -0.779 local terms energy: -214.703827 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: -171.000 (S_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: 230 Temperature: 1.300000 Total energy: -899.905323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.905323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.505323 (E_RNA) where: Base-Base interactions energy: -518.763 where: short stacking energy: -205.793 Base-Backbone interact. energy: 0.049 local terms energy: -204.790824 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: -176.400 (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: 230 Temperature: 1.350000 Total energy: -887.170166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.170166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.770166 (E_RNA) where: Base-Base interactions energy: -510.699 where: short stacking energy: -195.623 Base-Backbone interact. energy: 0.355 local terms energy: -200.427095 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: -176.400 (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: 231 Temperature: 0.900000 Total energy: -1062.425832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.425832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.225832 (E_RNA) where: Base-Base interactions energy: -604.001 where: short stacking energy: -259.318 Base-Backbone interact. energy: -2.773 local terms energy: -277.452590 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: -178.200 (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: 231 Temperature: 0.950000 Total energy: -1026.411231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.411231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.211231 (E_RNA) where: Base-Base interactions energy: -590.921 where: short stacking energy: -247.443 Base-Backbone interact. energy: -1.576 local terms energy: -255.714208 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: -178.200 (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: -1011.869287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.869287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.669287 (E_RNA) where: Base-Base interactions energy: -584.345 where: short stacking energy: -245.338 Base-Backbone interact. energy: -0.539 local terms energy: -248.784556 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -178.200 (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: 231 Temperature: 1.050000 Total energy: -981.020493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.020493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.020493 (E_RNA) where: Base-Base interactions energy: -563.504 where: short stacking energy: -222.593 Base-Backbone interact. energy: -0.172 local terms energy: -237.344356 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -974.681057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.681057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.681057 (E_RNA) where: Base-Base interactions energy: -568.603 where: short stacking energy: -228.698 Base-Backbone interact. energy: -1.520 local terms energy: -233.558388 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -947.717397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.717397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.317397 (E_RNA) where: Base-Base interactions energy: -537.732 where: short stacking energy: -217.242 Base-Backbone interact. energy: 0.039 local terms energy: -233.623932 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -176.400 (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: 231 Temperature: 1.200000 Total energy: -941.274628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.274628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.074628 (E_RNA) where: Base-Base interactions energy: -530.371 where: short stacking energy: -220.458 Base-Backbone interact. energy: -1.271 local terms energy: -231.432188 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: -178.200 (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: 231 Temperature: 1.250000 Total energy: -932.893434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.893434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.293434 (E_RNA) where: Base-Base interactions energy: -535.648 where: short stacking energy: -207.613 Base-Backbone interact. energy: -1.113 local terms energy: -221.532613 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: -174.600 (S_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: 231 Temperature: 1.300000 Total energy: -900.633458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.633458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.033458 (E_RNA) where: Base-Base interactions energy: -502.876 where: short stacking energy: -205.738 Base-Backbone interact. energy: -0.849 local terms energy: -222.308812 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: -174.600 (S_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: 231 Temperature: 1.350000 Total energy: -882.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.768173 (E_RNA) where: Base-Base interactions energy: -502.068 where: short stacking energy: -198.191 Base-Backbone interact. energy: 4.205 local terms energy: -209.905663 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1055.318739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.318739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.118739 (E_RNA) where: Base-Base interactions energy: -606.662 where: short stacking energy: -269.375 Base-Backbone interact. energy: 3.692 local terms energy: -274.148459 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: -178.200 (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: 232 Temperature: 0.950000 Total energy: -1033.204268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.004268 (E_RNA) where: Base-Base interactions energy: -593.553 where: short stacking energy: -241.232 Base-Backbone interact. energy: -1.676 local terms energy: -259.775303 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: -178.200 (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: 232 Temperature: 1.000000 Total energy: -998.670808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.670808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.870808 (E_RNA) where: Base-Base interactions energy: -579.553 where: short stacking energy: -243.424 Base-Backbone interact. energy: -2.654 local terms energy: -243.663377 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: -172.800 (S_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: 232 Temperature: 1.050000 Total energy: -1002.794657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.794657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.594657 (E_RNA) where: Base-Base interactions energy: -573.364 where: short stacking energy: -239.362 Base-Backbone interact. energy: -0.944 local terms energy: -250.285950 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: -178.200 (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: 232 Temperature: 1.100000 Total energy: -973.570993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.570993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.570993 (E_RNA) where: Base-Base interactions energy: -563.145 where: short stacking energy: -233.809 Base-Backbone interact. energy: -0.284 local terms energy: -239.142047 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -967.291458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.291458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.291458 (E_RNA) where: Base-Base interactions energy: -567.452 where: short stacking energy: -238.554 Base-Backbone interact. energy: -1.291 local terms energy: -218.548366 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: -180.000 (S_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: 232 Temperature: 1.200000 Total energy: -920.235717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.235717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.635717 (E_RNA) where: Base-Base interactions energy: -527.729 where: short stacking energy: -208.201 Base-Backbone interact. energy: -0.926 local terms energy: -216.981540 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -928.815839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.815839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.415839 (E_RNA) where: Base-Base interactions energy: -531.150 where: short stacking energy: -210.349 Base-Backbone interact. energy: -0.389 local terms energy: -220.877228 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: -176.400 (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: 232 Temperature: 1.300000 Total energy: -888.162061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.162061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.762061 (E_RNA) where: Base-Base interactions energy: -491.065 where: short stacking energy: -198.885 Base-Backbone interact. energy: -1.344 local terms energy: -219.352735 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: -176.400 (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: 232 Temperature: 1.350000 Total energy: -895.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.230634 (E_RNA) where: Base-Base interactions energy: -494.544 where: short stacking energy: -182.434 Base-Backbone interact. energy: -0.651 local terms energy: -222.035503 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: -178.200 (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: 233 Temperature: 0.900000 Total energy: -1054.477647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.477647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.277647 (E_RNA) where: Base-Base interactions energy: -626.142 where: short stacking energy: -261.815 Base-Backbone interact. energy: -1.955 local terms energy: -248.181274 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: -178.200 (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: 233 Temperature: 0.950000 Total energy: -1028.522056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.522056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.522056 (E_RNA) where: Base-Base interactions energy: -586.448 where: short stacking energy: -241.637 Base-Backbone interact. energy: -2.216 local terms energy: -259.858461 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1026.887570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.887570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.887570 (E_RNA) where: Base-Base interactions energy: -581.937 where: short stacking energy: -260.845 Base-Backbone interact. energy: -0.454 local terms energy: -264.497308 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: -180.000 (S_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: 233 Temperature: 1.050000 Total energy: -987.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.350508 (E_RNA) where: Base-Base interactions energy: -555.255 where: short stacking energy: -233.361 Base-Backbone interact. energy: 1.340 local terms energy: -257.435731 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: -176.400 (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: 233 Temperature: 1.100000 Total energy: -981.366184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.366184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.366184 (E_RNA) where: Base-Base interactions energy: -559.702 where: short stacking energy: -222.402 Base-Backbone interact. energy: -1.830 local terms energy: -239.834464 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: -180.000 (S_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: 233 Temperature: 1.150000 Total energy: -974.472282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.472282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.072282 (E_RNA) where: Base-Base interactions energy: -555.445 where: short stacking energy: -230.968 Base-Backbone interact. energy: 1.147 local terms energy: -243.774222 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: -176.400 (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: 233 Temperature: 1.200000 Total energy: -936.920956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.920956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.720956 (E_RNA) where: Base-Base interactions energy: -540.598 where: short stacking energy: -228.509 Base-Backbone interact. energy: -0.572 local terms energy: -217.551755 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: -178.200 (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: 233 Temperature: 1.250000 Total energy: -935.138285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.138285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.938285 (E_RNA) where: Base-Base interactions energy: -543.147 where: short stacking energy: -212.208 Base-Backbone interact. energy: 0.703 local terms energy: -214.494262 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: -178.200 (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: 233 Temperature: 1.300000 Total energy: -908.021514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.021514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.021514 (E_RNA) where: Base-Base interactions energy: -516.690 where: short stacking energy: -202.512 Base-Backbone interact. energy: 0.701 local terms energy: -212.032415 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: -180.000 (S_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: 233 Temperature: 1.350000 Total energy: -897.215537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.215537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.015537 (E_RNA) where: Base-Base interactions energy: -517.054 where: short stacking energy: -197.470 Base-Backbone interact. energy: -0.843 local terms energy: -201.119106 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: -178.200 (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: 234 Temperature: 0.900000 Total energy: -1063.758842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.758842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.558842 (E_RNA) where: Base-Base interactions energy: -617.289 where: short stacking energy: -274.760 Base-Backbone interact. energy: -1.488 local terms energy: -266.781999 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: -178.200 (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: 234 Temperature: 0.950000 Total energy: -1037.297706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.297706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.297706 (E_RNA) where: Base-Base interactions energy: -581.186 where: short stacking energy: -237.251 Base-Backbone interact. energy: -4.657 local terms energy: -271.454669 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -68.058 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1001.160911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.160911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.160911 (E_RNA) where: Base-Base interactions energy: -570.707 where: short stacking energy: -232.627 Base-Backbone interact. energy: -1.940 local terms energy: -248.514127 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: -180.000 (S_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: 234 Temperature: 1.050000 Total energy: -978.895676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.895676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.095676 (E_RNA) where: Base-Base interactions energy: -558.166 where: short stacking energy: -234.095 Base-Backbone interact. energy: -1.689 local terms energy: -246.240557 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: -172.800 (S_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: 234 Temperature: 1.100000 Total energy: -986.314213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.314213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.114213 (E_RNA) where: Base-Base interactions energy: -558.892 where: short stacking energy: -235.917 Base-Backbone interact. energy: -2.033 local terms energy: -247.189354 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: -178.200 (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: 234 Temperature: 1.150000 Total energy: -956.295042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.295042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.695042 (E_RNA) where: Base-Base interactions energy: -544.205 where: short stacking energy: -215.865 Base-Backbone interact. energy: -0.775 local terms energy: -236.715488 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -948.450815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.450815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.050815 (E_RNA) where: Base-Base interactions energy: -531.794 where: short stacking energy: -211.796 Base-Backbone interact. energy: 0.550 local terms energy: -240.806898 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -176.400 (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: 234 Temperature: 1.250000 Total energy: -917.116777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.116777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.916777 (E_RNA) where: Base-Base interactions energy: -517.199 where: short stacking energy: -202.115 Base-Backbone interact. energy: -2.050 local terms energy: -219.668041 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: -178.200 (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: 234 Temperature: 1.300000 Total energy: -896.242209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.242209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.442209 (E_RNA) where: Base-Base interactions energy: -506.346 where: short stacking energy: -199.432 Base-Backbone interact. energy: -1.093 local terms energy: -216.003529 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: -172.800 (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: 234 Temperature: 1.350000 Total energy: -863.362964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.362964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.762964 (E_RNA) where: Base-Base interactions energy: -497.376 where: short stacking energy: -195.783 Base-Backbone interact. energy: -0.164 local terms energy: -200.222613 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1044.633372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.633372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.433372 (E_RNA) where: Base-Base interactions energy: -597.123 where: short stacking energy: -250.873 Base-Backbone interact. energy: -1.316 local terms energy: -267.994124 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -178.200 (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: 235 Temperature: 0.950000 Total energy: -1036.155096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.155096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.155096 (E_RNA) where: Base-Base interactions energy: -579.696 where: short stacking energy: -250.188 Base-Backbone interact. energy: -0.808 local terms energy: -275.651090 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1008.044088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.044088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.044088 (E_RNA) where: Base-Base interactions energy: -561.643 where: short stacking energy: -227.308 Base-Backbone interact. energy: 0.012 local terms energy: -266.412686 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -996.726866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.726866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.726866 (E_RNA) where: Base-Base interactions energy: -564.792 where: short stacking energy: -228.593 Base-Backbone interact. energy: 0.306 local terms energy: -252.241354 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -968.669950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.669950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.469950 (E_RNA) where: Base-Base interactions energy: -560.852 where: short stacking energy: -232.569 Base-Backbone interact. energy: -1.542 local terms energy: -228.075722 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: -178.200 (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: 235 Temperature: 1.150000 Total energy: -950.231424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.231424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.231424 (E_RNA) where: Base-Base interactions energy: -545.940 where: short stacking energy: -207.665 Base-Backbone interact. energy: -1.104 local terms energy: -223.187638 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -934.867646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.867646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.667646 (E_RNA) where: Base-Base interactions energy: -518.790 where: short stacking energy: -209.452 Base-Backbone interact. energy: 1.703 local terms energy: -239.580656 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -927.273194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.273194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.673194 (E_RNA) where: Base-Base interactions energy: -520.472 where: short stacking energy: -211.608 Base-Backbone interact. energy: -1.851 local terms energy: -230.350531 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -899.135902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.135902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.535902 (E_RNA) where: Base-Base interactions energy: -512.513 where: short stacking energy: -201.023 Base-Backbone interact. energy: 0.768 local terms energy: -212.791283 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: -174.600 (S_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: 235 Temperature: 1.350000 Total energy: -901.527337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.527337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.727337 (E_RNA) where: Base-Base interactions energy: -507.555 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.450 local terms energy: -220.722130 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: -172.800 (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: 236 Temperature: 0.900000 Total energy: -1052.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.687915 (E_RNA) where: Base-Base interactions energy: -597.205 where: short stacking energy: -251.671 Base-Backbone interact. energy: -1.721 local terms energy: -273.761663 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1029.829208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.829208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.629208 (E_RNA) where: Base-Base interactions energy: -586.084 where: short stacking energy: -250.344 Base-Backbone interact. energy: -0.414 local terms energy: -265.131024 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: -178.200 (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: 236 Temperature: 1.000000 Total energy: -1025.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.287185 (E_RNA) where: Base-Base interactions energy: -591.399 where: short stacking energy: -261.260 Base-Backbone interact. energy: -0.153 local terms energy: -255.734881 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: -178.200 (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: 236 Temperature: 1.050000 Total energy: -1008.822131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.822131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.022131 (E_RNA) where: Base-Base interactions energy: -564.272 where: short stacking energy: -239.052 Base-Backbone interact. energy: -2.719 local terms energy: -269.030663 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -959.320298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.320298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.320298 (E_RNA) where: Base-Base interactions energy: -554.160 where: short stacking energy: -221.088 Base-Backbone interact. energy: -0.771 local terms energy: -224.389296 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -959.028157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.028157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.828157 (E_RNA) where: Base-Base interactions energy: -555.327 where: short stacking energy: -229.632 Base-Backbone interact. energy: 2.386 local terms energy: -227.886247 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: -178.200 (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: 236 Temperature: 1.200000 Total energy: -933.306192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.706192 (E_RNA) where: Base-Base interactions energy: -528.950 where: short stacking energy: -221.288 Base-Backbone interact. energy: -0.807 local terms energy: -228.949395 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -923.440146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.440146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.240146 (E_RNA) where: Base-Base interactions energy: -523.282 where: short stacking energy: -216.788 Base-Backbone interact. energy: -0.415 local terms energy: -221.542818 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: -178.200 (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: 236 Temperature: 1.300000 Total energy: -901.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.280496 (E_RNA) where: Base-Base interactions energy: -521.722 where: short stacking energy: -203.178 Base-Backbone interact. energy: 0.107 local terms energy: -208.665361 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -889.751688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.751688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.351688 (E_RNA) where: Base-Base interactions energy: -499.184 where: short stacking energy: -186.517 Base-Backbone interact. energy: -1.900 local terms energy: -212.268548 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: -176.400 (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: 237 Temperature: 0.900000 Total energy: -1058.872370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.872370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.872370 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -262.121 Base-Backbone interact. energy: -2.322 local terms energy: -256.506647 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1022.732613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.532613 (E_RNA) where: Base-Base interactions energy: -577.271 where: short stacking energy: -246.729 Base-Backbone interact. energy: -2.062 local terms energy: -265.199437 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: -178.200 (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: 237 Temperature: 1.000000 Total energy: -1012.151395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.151395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.751395 (E_RNA) where: Base-Base interactions energy: -578.226 where: short stacking energy: -244.943 Base-Backbone interact. energy: -0.377 local terms energy: -257.147861 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: -176.400 (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: 237 Temperature: 1.050000 Total energy: -976.124637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.124637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.924637 (E_RNA) where: Base-Base interactions energy: -567.023 where: short stacking energy: -238.455 Base-Backbone interact. energy: 0.890 local terms energy: -231.791711 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: -178.200 (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: 237 Temperature: 1.100000 Total energy: -976.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.303370 (E_RNA) where: Base-Base interactions energy: -556.488 where: short stacking energy: -233.282 Base-Backbone interact. energy: -0.898 local terms energy: -238.916561 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -959.031445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.031445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.831445 (E_RNA) where: Base-Base interactions energy: -540.129 where: short stacking energy: -215.548 Base-Backbone interact. energy: -0.185 local terms energy: -240.517492 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -64.692 Dist. restrs. and SS energy: -178.200 (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: 237 Temperature: 1.200000 Total energy: -931.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.676912 (E_RNA) where: Base-Base interactions energy: -537.056 where: short stacking energy: -208.625 Base-Backbone interact. energy: -1.002 local terms energy: -216.619078 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: -176.400 (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: 237 Temperature: 1.250000 Total energy: -911.480123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.480123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.080123 (E_RNA) where: Base-Base interactions energy: -521.396 where: short stacking energy: -213.675 Base-Backbone interact. energy: 0.314 local terms energy: -222.997763 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: -167.400 (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: 237 Temperature: 1.300000 Total energy: -871.134659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.134659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.934659 (E_RNA) where: Base-Base interactions energy: -495.255 where: short stacking energy: -194.446 Base-Backbone interact. energy: 2.454 local terms energy: -209.133700 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: -169.200 (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: 237 Temperature: 1.350000 Total energy: -881.260658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.260658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.260658 (E_RNA) where: Base-Base interactions energy: -496.151 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.958 local terms energy: -213.151522 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1051.237918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.237918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.837918 (E_RNA) where: Base-Base interactions energy: -609.767 where: short stacking energy: -260.979 Base-Backbone interact. energy: 1.317 local terms energy: -266.387376 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1031.897212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.897212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.897212 (E_RNA) where: Base-Base interactions energy: -590.736 where: short stacking energy: -241.827 Base-Backbone interact. energy: -0.513 local terms energy: -260.648595 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1023.190720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.190720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.990720 (E_RNA) where: Base-Base interactions energy: -587.757 where: short stacking energy: -248.909 Base-Backbone interact. energy: -1.537 local terms energy: -255.696037 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -178.200 (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: 238 Temperature: 1.050000 Total energy: -1007.683410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.683410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.683410 (E_RNA) where: Base-Base interactions energy: -570.608 where: short stacking energy: -240.237 Base-Backbone interact. energy: -1.841 local terms energy: -255.234141 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -974.927196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.927196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.927196 (E_RNA) where: Base-Base interactions energy: -546.823 where: short stacking energy: -235.762 Base-Backbone interact. energy: -1.791 local terms energy: -255.313466 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -943.120462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.120462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.920462 (E_RNA) where: Base-Base interactions energy: -533.635 where: short stacking energy: -222.965 Base-Backbone interact. energy: -0.283 local terms energy: -231.002546 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -178.200 (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: 238 Temperature: 1.200000 Total energy: -953.684190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.684190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.884190 (E_RNA) where: Base-Base interactions energy: -551.776 where: short stacking energy: -235.232 Base-Backbone interact. energy: -1.036 local terms energy: -237.072190 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: -163.800 (S_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: -925.379380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.379380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.979380 (E_RNA) where: Base-Base interactions energy: -515.820 where: short stacking energy: -219.242 Base-Backbone interact. energy: -0.646 local terms energy: -232.513743 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: -176.400 (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: 238 Temperature: 1.300000 Total energy: -900.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.354136 (E_RNA) where: Base-Base interactions energy: -511.553 where: short stacking energy: -201.065 Base-Backbone interact. energy: -1.326 local terms energy: -211.475175 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: -176.400 (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: 238 Temperature: 1.350000 Total energy: -892.761716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.761716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.561716 (E_RNA) where: Base-Base interactions energy: -511.638 where: short stacking energy: -204.260 Base-Backbone interact. energy: -2.686 local terms energy: -200.238247 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: -178.200 (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: 239 Temperature: 0.900000 Total energy: -1044.583676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.583676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.183676 (E_RNA) where: Base-Base interactions energy: -604.726 where: short stacking energy: -256.172 Base-Backbone interact. energy: -2.718 local terms energy: -260.739898 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1028.162398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.162398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.962398 (E_RNA) where: Base-Base interactions energy: -589.278 where: short stacking energy: -234.199 Base-Backbone interact. energy: -3.363 local terms energy: -257.321484 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: -178.200 (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: 239 Temperature: 1.000000 Total energy: -1017.223953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.223953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.023953 (E_RNA) where: Base-Base interactions energy: -590.173 where: short stacking energy: -239.574 Base-Backbone interact. energy: -0.989 local terms energy: -247.862538 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -67.017 Dist. restrs. and SS energy: -178.200 (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: 239 Temperature: 1.050000 Total energy: -996.812513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.812513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.212513 (E_RNA) where: Base-Base interactions energy: -572.399 where: short stacking energy: -238.221 Base-Backbone interact. energy: -1.587 local terms energy: -248.227180 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -972.410165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.410165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.010165 (E_RNA) where: Base-Base interactions energy: -541.889 where: short stacking energy: -240.029 Base-Backbone interact. energy: 0.189 local terms energy: -254.310304 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: -176.400 (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: 239 Temperature: 1.150000 Total energy: -951.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.782808 (E_RNA) where: Base-Base interactions energy: -539.712 where: short stacking energy: -223.854 Base-Backbone interact. energy: -0.704 local terms energy: -231.366515 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -937.487183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.487183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.487183 (E_RNA) where: Base-Base interactions energy: -526.450 where: short stacking energy: -209.872 Base-Backbone interact. energy: 0.354 local terms energy: -231.392109 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: -180.000 (S_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: 239 Temperature: 1.250000 Total energy: -937.515431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.515431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.315431 (E_RNA) where: Base-Base interactions energy: -538.535 where: short stacking energy: -214.700 Base-Backbone interact. energy: 0.258 local terms energy: -230.038312 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -58.149 Dist. restrs. and SS energy: -169.200 (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: 239 Temperature: 1.300000 Total energy: -900.971173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.971173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.771173 (E_RNA) where: Base-Base interactions energy: -518.756 where: short stacking energy: -207.164 Base-Backbone interact. energy: 1.778 local terms energy: -205.793469 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: -178.200 (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: 239 Temperature: 1.350000 Total energy: -901.072070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.072070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.472070 (E_RNA) where: Base-Base interactions energy: -509.585 where: short stacking energy: -217.194 Base-Backbone interact. energy: -0.880 local terms energy: -216.007188 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1057.013261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.013261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.013261 (E_RNA) where: Base-Base interactions energy: -612.118 where: short stacking energy: -248.261 Base-Backbone interact. energy: -2.874 local terms energy: -262.020881 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1043.135930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.135930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.935930 (E_RNA) where: Base-Base interactions energy: -606.202 where: short stacking energy: -248.259 Base-Backbone interact. energy: -1.532 local terms energy: -257.201807 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: -178.200 (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: 240 Temperature: 1.000000 Total energy: -995.601975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.601975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.201975 (E_RNA) where: Base-Base interactions energy: -575.300 where: short stacking energy: -234.460 Base-Backbone interact. energy: -1.615 local terms energy: -242.286851 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -176.400 (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: 240 Temperature: 1.050000 Total energy: -1012.714063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.714063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.914063 (E_RNA) where: Base-Base interactions energy: -568.349 where: short stacking energy: -249.045 Base-Backbone interact. energy: -0.611 local terms energy: -270.954494 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -974.898449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.898449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.498449 (E_RNA) where: Base-Base interactions energy: -550.298 where: short stacking energy: -228.182 Base-Backbone interact. energy: -2.621 local terms energy: -245.579384 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: -176.400 (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: 240 Temperature: 1.150000 Total energy: -963.260590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.260590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.060590 (E_RNA) where: Base-Base interactions energy: -553.877 where: short stacking energy: -228.152 Base-Backbone interact. energy: -0.884 local terms energy: -230.300222 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: -178.200 (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: 240 Temperature: 1.200000 Total energy: -925.080496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.080496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.480496 (E_RNA) where: Base-Base interactions energy: -540.237 where: short stacking energy: -217.405 Base-Backbone interact. energy: -0.266 local terms energy: -209.977236 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: -174.600 (S_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: 240 Temperature: 1.250000 Total energy: -898.948248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.948248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.748248 (E_RNA) where: Base-Base interactions energy: -512.562 where: short stacking energy: -204.291 Base-Backbone interact. energy: 0.072 local terms energy: -217.258077 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: -169.200 (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: 240 Temperature: 1.300000 Total energy: -917.170764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.170764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.570764 (E_RNA) where: Base-Base interactions energy: -508.580 where: short stacking energy: -198.306 Base-Backbone interact. energy: -1.185 local terms energy: -232.806567 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: -174.600 (S_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: -883.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.443685 (E_RNA) where: Base-Base interactions energy: -516.129 where: short stacking energy: -190.634 Base-Backbone interact. energy: -0.031 local terms energy: -191.283473 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: -176.400 (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: 241 Temperature: 0.900000 Total energy: -1048.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.702102 (E_RNA) where: Base-Base interactions energy: -609.185 where: short stacking energy: -249.677 Base-Backbone interact. energy: -1.406 local terms energy: -258.111594 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -70.180 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1034.220062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.220062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.220062 (E_RNA) where: Base-Base interactions energy: -587.624 where: short stacking energy: -242.029 Base-Backbone interact. energy: -2.425 local terms energy: -264.170639 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -180.000 (S_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: 241 Temperature: 1.000000 Total energy: -1005.667288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.667288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.467288 (E_RNA) where: Base-Base interactions energy: -574.987 where: short stacking energy: -242.046 Base-Backbone interact. energy: -1.934 local terms energy: -250.545604 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: -178.200 (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: 241 Temperature: 1.050000 Total energy: -996.375344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.375344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.775344 (E_RNA) where: Base-Base interactions energy: -570.188 where: short stacking energy: -252.438 Base-Backbone interact. energy: -2.786 local terms energy: -257.801261 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: -165.600 (S_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: 241 Temperature: 1.100000 Total energy: -974.619543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.619543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.419543 (E_RNA) where: Base-Base interactions energy: -545.125 where: short stacking energy: -233.263 Base-Backbone interact. energy: -0.624 local terms energy: -250.670126 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: -178.200 (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: 241 Temperature: 1.150000 Total energy: -930.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.279845 (E_RNA) where: Base-Base interactions energy: -532.192 where: short stacking energy: -226.141 Base-Backbone interact. energy: -0.796 local terms energy: -226.291133 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: -171.000 (S_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: 241 Temperature: 1.200000 Total energy: -917.417353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.417353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.217353 (E_RNA) where: Base-Base interactions energy: -526.790 where: short stacking energy: -219.305 Base-Backbone interact. energy: 2.402 local terms energy: -214.829305 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: -178.200 (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: 241 Temperature: 1.250000 Total energy: -922.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.105474 (E_RNA) where: Base-Base interactions energy: -516.028 where: short stacking energy: -212.027 Base-Backbone interact. energy: 0.330 local terms energy: -228.407992 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: -178.200 (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: -904.244985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.244985 (E_RNA) where: Base-Base interactions energy: -527.518 where: short stacking energy: -227.181 Base-Backbone interact. energy: -0.680 local terms energy: -205.047432 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -171.000 (S_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: -905.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.804814 (E_RNA) where: Base-Base interactions energy: -508.592 where: short stacking energy: -201.137 Base-Backbone interact. energy: -0.850 local terms energy: -217.362494 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: -178.200 (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: 242 Temperature: 0.900000 Total energy: -1049.498481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.498481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.298481 (E_RNA) where: Base-Base interactions energy: -603.611 where: short stacking energy: -266.743 Base-Backbone interact. energy: -0.806 local terms energy: -266.880697 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: -178.200 (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: 242 Temperature: 0.950000 Total energy: -1029.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.538680 (E_RNA) where: Base-Base interactions energy: -605.890 where: short stacking energy: -244.561 Base-Backbone interact. energy: -1.226 local terms energy: -246.422936 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: -176.400 (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: 242 Temperature: 1.000000 Total energy: -1008.253006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.253006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.453006 (E_RNA) where: Base-Base interactions energy: -588.665 where: short stacking energy: -246.395 Base-Backbone interact. energy: -0.649 local terms energy: -246.139147 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -981.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.949505 (E_RNA) where: Base-Base interactions energy: -557.511 where: short stacking energy: -219.363 Base-Backbone interact. energy: -0.348 local terms energy: -245.090684 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: -178.200 (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: 242 Temperature: 1.100000 Total energy: -967.968158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.968158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.968158 (E_RNA) where: Base-Base interactions energy: -551.711 where: short stacking energy: -225.772 Base-Backbone interact. energy: -2.382 local terms energy: -233.875681 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -928.174882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.174882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.574882 (E_RNA) where: Base-Base interactions energy: -540.260 where: short stacking energy: -227.895 Base-Backbone interact. energy: -1.363 local terms energy: -211.951252 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -949.290961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.290961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.690961 (E_RNA) where: Base-Base interactions energy: -534.135 where: short stacking energy: -206.637 Base-Backbone interact. energy: -2.824 local terms energy: -237.732780 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -919.612210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.612210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.412210 (E_RNA) where: Base-Base interactions energy: -507.534 where: short stacking energy: -196.254 Base-Backbone interact. energy: -1.016 local terms energy: -232.862213 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: -178.200 (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: 242 Temperature: 1.300000 Total energy: -913.667581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.667581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.867581 (E_RNA) where: Base-Base interactions energy: -522.670 where: short stacking energy: -220.844 Base-Backbone interact. energy: -1.538 local terms energy: -225.659626 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: -163.800 (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: -895.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.317720 (E_RNA) where: Base-Base interactions energy: -522.215 where: short stacking energy: -208.739 Base-Backbone interact. energy: -1.591 local terms energy: -195.511798 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: -176.400 (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: 243 Temperature: 0.900000 Total energy: -1047.572264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.572264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.572264 (E_RNA) where: Base-Base interactions energy: -595.680 where: short stacking energy: -246.277 Base-Backbone interact. energy: -1.161 local terms energy: -270.731448 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1029.447954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.447954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.847954 (E_RNA) where: Base-Base interactions energy: -580.729 where: short stacking energy: -238.094 Base-Backbone interact. energy: -1.640 local terms energy: -272.478278 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: -174.600 (S_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: 243 Temperature: 1.000000 Total energy: -1008.299748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.299748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.899748 (E_RNA) where: Base-Base interactions energy: -587.749 where: short stacking energy: -250.513 Base-Backbone interact. energy: 0.566 local terms energy: -253.716285 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: -167.400 (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: 243 Temperature: 1.050000 Total energy: -985.519742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.519742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.319742 (E_RNA) where: Base-Base interactions energy: -564.565 where: short stacking energy: -236.498 Base-Backbone interact. energy: -1.134 local terms energy: -241.620718 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: -178.200 (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: 243 Temperature: 1.100000 Total energy: -979.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.073965 (E_RNA) where: Base-Base interactions energy: -551.009 where: short stacking energy: -228.383 Base-Backbone interact. energy: 0.154 local terms energy: -248.218674 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -977.068086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.068086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.868086 (E_RNA) where: Base-Base interactions energy: -538.522 where: short stacking energy: -223.857 Base-Backbone interact. energy: -0.175 local terms energy: -260.171145 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: -178.200 (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: 243 Temperature: 1.200000 Total energy: -942.259227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.259227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.059227 (E_RNA) where: Base-Base interactions energy: -544.230 where: short stacking energy: -220.513 Base-Backbone interact. energy: -0.527 local terms energy: -219.302095 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: -178.200 (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: -923.305447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.305447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.505447 (E_RNA) where: Base-Base interactions energy: -538.153 where: short stacking energy: -228.478 Base-Backbone interact. energy: -0.964 local terms energy: -211.388298 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: -172.800 (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: 243 Temperature: 1.300000 Total energy: -880.470262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.470262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.270262 (E_RNA) where: Base-Base interactions energy: -489.182 where: short stacking energy: -205.682 Base-Backbone interact. energy: -1.240 local terms energy: -211.848739 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: -178.200 (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: 243 Temperature: 1.350000 Total energy: -881.415687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.415687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.015687 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -205.639 Base-Backbone interact. energy: 0.379 local terms energy: -196.220934 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: -176.400 (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: 244 Temperature: 0.900000 Total energy: -1042.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.630064 (E_RNA) where: Base-Base interactions energy: -595.998 where: short stacking energy: -258.754 Base-Backbone interact. energy: -0.348 local terms energy: -268.284989 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -178.200 (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: 244 Temperature: 0.950000 Total energy: -1032.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.223182 (E_RNA) where: Base-Base interactions energy: -585.967 where: short stacking energy: -238.322 Base-Backbone interact. energy: -1.300 local terms energy: -266.955951 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: -178.200 (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: 244 Temperature: 1.000000 Total energy: -1010.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.611164 (E_RNA) where: Base-Base interactions energy: -576.718 where: short stacking energy: -241.905 Base-Backbone interact. energy: -0.466 local terms energy: -253.427186 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -995.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.474283 (E_RNA) where: Base-Base interactions energy: -578.647 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.710 local terms energy: -245.117255 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -979.117217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.117217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.717217 (E_RNA) where: Base-Base interactions energy: -569.033 where: short stacking energy: -240.298 Base-Backbone interact. energy: 2.799 local terms energy: -236.483050 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: -176.400 (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: 244 Temperature: 1.150000 Total energy: -958.228981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.228981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828981 (E_RNA) where: Base-Base interactions energy: -547.048 where: short stacking energy: -219.534 Base-Backbone interact. energy: 0.446 local terms energy: -235.227183 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: -176.400 (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: 244 Temperature: 1.200000 Total energy: -940.828090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.828090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.028090 (E_RNA) where: Base-Base interactions energy: -535.058 where: short stacking energy: -228.076 Base-Backbone interact. energy: -0.179 local terms energy: -232.790897 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: -172.800 (S_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: -946.754499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.754499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.954499 (E_RNA) where: Base-Base interactions energy: -539.018 where: short stacking energy: -223.316 Base-Backbone interact. energy: -0.607 local terms energy: -234.328688 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: -172.800 (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: 244 Temperature: 1.300000 Total energy: -873.679209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.679209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.279209 (E_RNA) where: Base-Base interactions energy: -504.600 where: short stacking energy: -192.139 Base-Backbone interact. energy: -0.352 local terms energy: -192.327097 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: -176.400 (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: 244 Temperature: 1.350000 Total energy: -873.527182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.527182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.727182 (E_RNA) where: Base-Base interactions energy: -500.543 where: short stacking energy: -185.517 Base-Backbone interact. energy: 1.748 local terms energy: -201.932040 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: -172.800 (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: 245 Temperature: 0.900000 Total energy: -1055.015070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.015070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.815070 (E_RNA) where: Base-Base interactions energy: -596.191 where: short stacking energy: -255.123 Base-Backbone interact. energy: -1.786 local terms energy: -278.837597 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -73.509 Dist. restrs. and SS energy: -178.200 (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: 245 Temperature: 0.950000 Total energy: -1027.386080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.386080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.986080 (E_RNA) where: Base-Base interactions energy: -594.254 where: short stacking energy: -252.575 Base-Backbone interact. energy: -1.266 local terms energy: -255.466062 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: -176.400 (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: 245 Temperature: 1.000000 Total energy: -1013.344192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.344192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.144192 (E_RNA) where: Base-Base interactions energy: -587.245 where: short stacking energy: -243.633 Base-Backbone interact. energy: -1.155 local terms energy: -246.743590 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: -178.200 (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: 245 Temperature: 1.050000 Total energy: -988.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.014562 (E_RNA) where: Base-Base interactions energy: -574.157 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.307 local terms energy: -237.551427 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -982.416690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.416690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.416690 (E_RNA) where: Base-Base interactions energy: -546.992 where: short stacking energy: -222.788 Base-Backbone interact. energy: 0.262 local terms energy: -255.686301 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: -180.000 (S_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: 245 Temperature: 1.150000 Total energy: -967.538963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.538963 (E_RNA) where: Base-Base interactions energy: -538.332 where: short stacking energy: -221.015 Base-Backbone interact. energy: -0.120 local terms energy: -249.087162 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: -180.000 (S_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: 245 Temperature: 1.200000 Total energy: -926.294765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.294765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.694765 (E_RNA) where: Base-Base interactions energy: -552.043 where: short stacking energy: -226.289 Base-Backbone interact. energy: -1.636 local terms energy: -198.015842 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -899.576836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.576836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.576836 (E_RNA) where: Base-Base interactions energy: -506.374 where: short stacking energy: -209.989 Base-Backbone interact. energy: -1.714 local terms energy: -211.488917 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: -180.000 (S_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: 245 Temperature: 1.300000 Total energy: -899.877915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.877915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.477915 (E_RNA) where: Base-Base interactions energy: -507.789 where: short stacking energy: -203.601 Base-Backbone interact. energy: -0.558 local terms energy: -224.130769 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: -167.400 (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: 245 Temperature: 1.350000 Total energy: -872.039063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.039063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.639063 (E_RNA) where: Base-Base interactions energy: -499.196 where: short stacking energy: -193.049 Base-Backbone interact. energy: -1.091 local terms energy: -195.352225 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: -176.400 (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: 246 Temperature: 0.900000 Total energy: -1048.420597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.420597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.420597 (E_RNA) where: Base-Base interactions energy: -601.294 where: short stacking energy: -256.695 Base-Backbone interact. energy: -1.510 local terms energy: -265.617345 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1022.564523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.564523 (E_RNA) where: Base-Base interactions energy: -597.621 where: short stacking energy: -231.272 Base-Backbone interact. energy: 1.192 local terms energy: -246.135093 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1020.242963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.242963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.842963 (E_RNA) where: Base-Base interactions energy: -583.724 where: short stacking energy: -239.635 Base-Backbone interact. energy: -2.070 local terms energy: -258.049454 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -176.400 (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: 246 Temperature: 1.050000 Total energy: -983.751595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.751595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.951595 (E_RNA) where: Base-Base interactions energy: -567.192 where: short stacking energy: -232.289 Base-Backbone interact. energy: -1.062 local terms energy: -242.697718 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: -172.800 (S_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: 246 Temperature: 1.100000 Total energy: -968.059275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.059275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.659275 (E_RNA) where: Base-Base interactions energy: -543.817 where: short stacking energy: -229.240 Base-Backbone interact. energy: -0.593 local terms energy: -247.249979 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -176.400 (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: 246 Temperature: 1.150000 Total energy: -943.219287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.219287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.819287 (E_RNA) where: Base-Base interactions energy: -537.125 where: short stacking energy: -216.015 Base-Backbone interact. energy: 1.140 local terms energy: -230.834963 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: -176.400 (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: 246 Temperature: 1.200000 Total energy: -935.101668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.101668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.301668 (E_RNA) where: Base-Base interactions energy: -535.493 where: short stacking energy: -221.179 Base-Backbone interact. energy: 0.123 local terms energy: -226.931046 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -930.606420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.606420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.406420 (E_RNA) where: Base-Base interactions energy: -535.908 where: short stacking energy: -221.988 Base-Backbone interact. energy: 2.303 local terms energy: -218.801510 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: -178.200 (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: 246 Temperature: 1.300000 Total energy: -905.439869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.439869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.439869 (E_RNA) where: Base-Base interactions energy: -519.295 where: short stacking energy: -215.387 Base-Backbone interact. energy: -1.366 local terms energy: -213.778390 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: -171.000 (S_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: 246 Temperature: 1.350000 Total energy: -894.801159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.801159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.201159 (E_RNA) where: Base-Base interactions energy: -512.923 where: short stacking energy: -210.510 Base-Backbone interact. energy: -0.227 local terms energy: -207.051376 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -174.600 (S_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: 247 Temperature: 0.900000 Total energy: -1038.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.978061 (E_RNA) where: Base-Base interactions energy: -587.650 where: short stacking energy: -251.815 Base-Backbone interact. energy: -1.002 local terms energy: -273.325978 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1035.517204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.517204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.717204 (E_RNA) where: Base-Base interactions energy: -610.868 where: short stacking energy: -257.456 Base-Backbone interact. energy: -0.725 local terms energy: -251.125037 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -71.676 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1021.464060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.464060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.264060 (E_RNA) where: Base-Base interactions energy: -582.450 where: short stacking energy: -235.802 Base-Backbone interact. energy: 1.612 local terms energy: -262.426063 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: -178.200 (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: 247 Temperature: 1.050000 Total energy: -984.377224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.377224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.377224 (E_RNA) where: Base-Base interactions energy: -560.018 where: short stacking energy: -244.858 Base-Backbone interact. energy: -0.738 local terms energy: -243.621574 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: -180.000 (S_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: 247 Temperature: 1.100000 Total energy: -1000.190322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.190322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.990322 (E_RNA) where: Base-Base interactions energy: -576.059 where: short stacking energy: -241.158 Base-Backbone interact. energy: -2.472 local terms energy: -243.459138 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: -178.200 (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: -956.025502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.025502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.625502 (E_RNA) where: Base-Base interactions energy: -531.662 where: short stacking energy: -219.507 Base-Backbone interact. energy: -1.289 local terms energy: -246.674190 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: -176.400 (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: 247 Temperature: 1.200000 Total energy: -954.350248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.350248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.950248 (E_RNA) where: Base-Base interactions energy: -556.496 where: short stacking energy: -241.932 Base-Backbone interact. energy: -1.358 local terms energy: -220.096135 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: -176.400 (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: 247 Temperature: 1.250000 Total energy: -930.474259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.474259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.874259 (E_RNA) where: Base-Base interactions energy: -540.025 where: short stacking energy: -221.417 Base-Backbone interact. energy: -1.942 local terms energy: -213.907201 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -932.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.181387 (E_RNA) where: Base-Base interactions energy: -536.830 where: short stacking energy: -215.879 Base-Backbone interact. energy: -0.313 local terms energy: -215.039241 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: -180.000 (S_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: 247 Temperature: 1.350000 Total energy: -879.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.922022 (E_RNA) where: Base-Base interactions energy: -505.239 where: short stacking energy: -193.177 Base-Backbone interact. energy: 0.038 local terms energy: -197.721097 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: -176.400 (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: 248 Temperature: 0.900000 Total energy: -1060.351234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.351234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.351234 (E_RNA) where: Base-Base interactions energy: -608.527 where: short stacking energy: -262.026 Base-Backbone interact. energy: -1.547 local terms energy: -270.277265 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1023.960766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.960766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.560766 (E_RNA) where: Base-Base interactions energy: -583.882 where: short stacking energy: -234.709 Base-Backbone interact. energy: -1.764 local terms energy: -270.915522 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: -167.400 (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: 248 Temperature: 1.000000 Total energy: -1018.261572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.261572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.061572 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -239.257 Base-Backbone interact. energy: -3.863 local terms energy: -250.231443 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: -178.200 (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: 248 Temperature: 1.050000 Total energy: -997.623673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.623673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.423673 (E_RNA) where: Base-Base interactions energy: -563.543 where: short stacking energy: -240.286 Base-Backbone interact. energy: -0.897 local terms energy: -254.983664 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: -178.200 (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: 248 Temperature: 1.100000 Total energy: -972.280726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.280726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.880726 (E_RNA) where: Base-Base interactions energy: -565.581 where: short stacking energy: -236.102 Base-Backbone interact. energy: -0.388 local terms energy: -229.911683 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -68.906 Dist. restrs. and SS energy: -176.400 (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: 248 Temperature: 1.150000 Total energy: -949.842025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.842025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.242025 (E_RNA) where: Base-Base interactions energy: -558.683 where: short stacking energy: -235.645 Base-Backbone interact. energy: -0.226 local terms energy: -216.333295 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: -174.600 (S_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: 248 Temperature: 1.200000 Total energy: -944.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.244106 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -233.939 Base-Backbone interact. energy: -1.506 local terms energy: -214.605704 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: -178.200 (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: 248 Temperature: 1.250000 Total energy: -939.804465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.404465 (E_RNA) where: Base-Base interactions energy: -543.532 where: short stacking energy: -222.204 Base-Backbone interact. energy: -1.240 local terms energy: -218.632171 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: -176.400 (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: 248 Temperature: 1.300000 Total energy: -908.374531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.374531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.774531 (E_RNA) where: Base-Base interactions energy: -495.814 where: short stacking energy: -198.372 Base-Backbone interact. energy: -0.269 local terms energy: -237.691022 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -174.600 (S_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: -886.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.704956 (E_RNA) where: Base-Base interactions energy: -505.869 where: short stacking energy: -203.713 Base-Backbone interact. energy: -1.898 local terms energy: -207.938243 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: -171.000 (S_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: 249 Temperature: 0.900000 Total energy: -1040.111769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.111769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.711769 (E_RNA) where: Base-Base interactions energy: -604.985 where: short stacking energy: -257.542 Base-Backbone interact. energy: -1.625 local terms energy: -257.102298 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: -176.400 (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: 249 Temperature: 0.950000 Total energy: -1025.647099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.647099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.447099 (E_RNA) where: Base-Base interactions energy: -579.938 where: short stacking energy: -230.479 Base-Backbone interact. energy: -1.684 local terms energy: -265.825744 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: -178.200 (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: 249 Temperature: 1.000000 Total energy: -1007.024435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.024435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.624435 (E_RNA) where: Base-Base interactions energy: -568.273 where: short stacking energy: -230.798 Base-Backbone interact. energy: -1.819 local terms energy: -260.532202 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: -176.400 (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: 249 Temperature: 1.050000 Total energy: -987.714999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.714999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.114999 (E_RNA) where: Base-Base interactions energy: -556.624 where: short stacking energy: -228.024 Base-Backbone interact. energy: -1.273 local terms energy: -255.217280 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -967.724746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.724746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.324746 (E_RNA) where: Base-Base interactions energy: -560.207 where: short stacking energy: -230.003 Base-Backbone interact. energy: -1.988 local terms energy: -229.129919 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: -176.400 (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: 249 Temperature: 1.150000 Total energy: -968.969940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.969940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.769940 (E_RNA) where: Base-Base interactions energy: -572.917 where: short stacking energy: -240.965 Base-Backbone interact. energy: 0.550 local terms energy: -218.402897 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: -178.200 (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: 249 Temperature: 1.200000 Total energy: -953.188358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.188358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.588358 (E_RNA) where: Base-Base interactions energy: -550.098 where: short stacking energy: -218.416 Base-Backbone interact. energy: 3.488 local terms energy: -231.978103 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -61.159 Dist. restrs. and SS energy: -174.600 (S_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: -937.349719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.349719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.349719 (E_RNA) where: Base-Base interactions energy: -540.843 where: short stacking energy: -228.288 Base-Backbone interact. energy: -0.770 local terms energy: -224.736758 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: -171.000 (S_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: 249 Temperature: 1.300000 Total energy: -908.052252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.052252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.852252 (E_RNA) where: Base-Base interactions energy: -522.675 where: short stacking energy: -200.302 Base-Backbone interact. energy: 0.528 local terms energy: -207.704699 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: -178.200 (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: 249 Temperature: 1.350000 Total energy: -869.663167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.663167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.063167 (E_RNA) where: Base-Base interactions energy: -486.707 where: short stacking energy: -189.316 Base-Backbone interact. energy: 0.012 local terms energy: -208.367676 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: -174.600 (S_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: 250 Temperature: 0.900000 Total energy: -1045.276092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.276092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.076092 (E_RNA) where: Base-Base interactions energy: -601.669 where: short stacking energy: -254.465 Base-Backbone interact. energy: -0.684 local terms energy: -264.723096 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: -178.200 (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: 250 Temperature: 0.950000 Total energy: -1034.385670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.385670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.385670 (E_RNA) where: Base-Base interactions energy: -593.135 where: short stacking energy: -251.565 Base-Backbone interact. energy: -2.360 local terms energy: -258.891394 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: -180.000 (S_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: 250 Temperature: 1.000000 Total energy: -994.139243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.139243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.939243 (E_RNA) where: Base-Base interactions energy: -558.556 where: short stacking energy: -235.046 Base-Backbone interact. energy: -0.152 local terms energy: -257.231418 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: -178.200 (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: 250 Temperature: 1.050000 Total energy: -995.219621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.219621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.019621 (E_RNA) where: Base-Base interactions energy: -568.682 where: short stacking energy: -230.774 Base-Backbone interact. energy: -0.992 local terms energy: -247.345467 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: -178.200 (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: 250 Temperature: 1.100000 Total energy: -963.168537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.168537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.968537 (E_RNA) where: Base-Base interactions energy: -548.474 where: short stacking energy: -230.532 Base-Backbone interact. energy: 1.087 local terms energy: -237.582298 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: -178.200 (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: 250 Temperature: 1.150000 Total energy: -958.707034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.707034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.507034 (E_RNA) where: Base-Base interactions energy: -547.085 where: short stacking energy: -227.427 Base-Backbone interact. energy: 0.600 local terms energy: -234.022007 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: -178.200 (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: 250 Temperature: 1.200000 Total energy: -942.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.059191 (E_RNA) where: Base-Base interactions energy: -531.414 where: short stacking energy: -205.660 Base-Backbone interact. energy: -0.019 local terms energy: -232.626598 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: -178.200 (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: 250 Temperature: 1.250000 Total energy: -907.489534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.489534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.089534 (E_RNA) where: Base-Base interactions energy: -514.751 where: short stacking energy: -206.949 Base-Backbone interact. energy: -0.888 local terms energy: -215.450447 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: -176.400 (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: 250 Temperature: 1.300000 Total energy: -892.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.000973 (E_RNA) where: Base-Base interactions energy: -510.327 where: short stacking energy: -195.097 Base-Backbone interact. energy: 2.162 local terms energy: -207.836202 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: -176.400 (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: 250 Temperature: 1.350000 Total energy: -893.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.156555 (E_RNA) where: Base-Base interactions energy: -516.925 where: short stacking energy: -195.852 Base-Backbone interact. energy: -0.739 local terms energy: -203.492688 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: -172.800 (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: 251 Temperature: 0.900000 Total energy: -1047.964673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.964673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.964673 (E_RNA) where: Base-Base interactions energy: -600.224 where: short stacking energy: -263.933 Base-Backbone interact. energy: -0.953 local terms energy: -266.788235 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1052.177169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.177169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.177169 (E_RNA) where: Base-Base interactions energy: -594.255 where: short stacking energy: -233.701 Base-Backbone interact. energy: -0.860 local terms energy: -277.062200 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: -180.000 (S_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: 251 Temperature: 1.000000 Total energy: -1005.432908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.432908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.432908 (E_RNA) where: Base-Base interactions energy: -566.384 where: short stacking energy: -236.334 Base-Backbone interact. energy: -1.873 local terms energy: -257.175574 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -992.991912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.991912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.991912 (E_RNA) where: Base-Base interactions energy: -559.243 where: short stacking energy: -228.215 Base-Backbone interact. energy: -1.241 local terms energy: -252.507722 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -966.059331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.659331 (E_RNA) where: Base-Base interactions energy: -546.768 where: short stacking energy: -219.899 Base-Backbone interact. energy: 0.180 local terms energy: -243.071763 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: -176.400 (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: 251 Temperature: 1.150000 Total energy: -960.035305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.035305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.435305 (E_RNA) where: Base-Base interactions energy: -533.628 where: short stacking energy: -229.661 Base-Backbone interact. energy: -2.136 local terms energy: -249.670937 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: -174.600 (S_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: 251 Temperature: 1.200000 Total energy: -943.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.600626 (E_RNA) where: Base-Base interactions energy: -546.939 where: short stacking energy: -236.159 Base-Backbone interact. energy: 1.813 local terms energy: -225.474410 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: -172.800 (S_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: 251 Temperature: 1.250000 Total energy: -901.719212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.719212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.919212 (E_RNA) where: Base-Base interactions energy: -519.879 where: short stacking energy: -212.524 Base-Backbone interact. energy: 0.224 local terms energy: -209.263888 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: -172.800 (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: 251 Temperature: 1.300000 Total energy: -913.525264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.525264 (E_RNA) where: Base-Base interactions energy: -521.279 where: short stacking energy: -211.881 Base-Backbone interact. energy: -1.160 local terms energy: -211.086467 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: -180.000 (S_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: 251 Temperature: 1.350000 Total energy: -896.587749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.587749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.387749 (E_RNA) where: Base-Base interactions energy: -508.844 where: short stacking energy: -196.341 Base-Backbone interact. energy: 0.136 local terms energy: -209.679811 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: -178.200 (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: 252 Temperature: 0.900000 Total energy: -1068.599128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.599128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.599128 (E_RNA) where: Base-Base interactions energy: -622.118 where: short stacking energy: -255.798 Base-Backbone interact. energy: -0.523 local terms energy: -265.958511 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -180.000 (S_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: 252 Temperature: 0.950000 Total energy: -1034.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.322329 (E_RNA) where: Base-Base interactions energy: -580.121 where: short stacking energy: -248.932 Base-Backbone interact. energy: 1.381 local terms energy: -275.582143 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: -180.000 (S_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: 252 Temperature: 1.000000 Total energy: -1007.243093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.243093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.243093 (E_RNA) where: Base-Base interactions energy: -570.318 where: short stacking energy: -236.715 Base-Backbone interact. energy: -1.765 local terms energy: -255.159450 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -998.535214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.535214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.135214 (E_RNA) where: Base-Base interactions energy: -572.010 where: short stacking energy: -240.660 Base-Backbone interact. energy: -1.561 local terms energy: -248.563908 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -985.891408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.891408 (E_RNA) where: Base-Base interactions energy: -564.865 where: short stacking energy: -233.878 Base-Backbone interact. energy: -0.784 local terms energy: -240.242626 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -964.248164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.248164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.048164 (E_RNA) where: Base-Base interactions energy: -548.109 where: short stacking energy: -231.398 Base-Backbone interact. energy: 0.202 local terms energy: -238.141889 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: -178.200 (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: 252 Temperature: 1.200000 Total energy: -936.642649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.642649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.042649 (E_RNA) where: Base-Base interactions energy: -538.801 where: short stacking energy: -224.496 Base-Backbone interact. energy: -0.212 local terms energy: -223.029404 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -900.439414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.439414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.439414 (E_RNA) where: Base-Base interactions energy: -492.804 where: short stacking energy: -197.914 Base-Backbone interact. energy: -1.639 local terms energy: -234.996256 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: -171.000 (S_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: 252 Temperature: 1.300000 Total energy: -898.130213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.130213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.930213 (E_RNA) where: Base-Base interactions energy: -521.466 where: short stacking energy: -203.421 Base-Backbone interact. energy: -1.146 local terms energy: -206.318107 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: -169.200 (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: -873.530659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.530659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.330659 (E_RNA) where: Base-Base interactions energy: -498.784 where: short stacking energy: -183.775 Base-Backbone interact. energy: -0.529 local terms energy: -196.018461 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: -178.200 (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: 253 Temperature: 0.900000 Total energy: -1063.477125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.477125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.477125 (E_RNA) where: Base-Base interactions energy: -601.142 where: short stacking energy: -266.276 Base-Backbone interact. energy: -1.399 local terms energy: -280.935837 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: -180.000 (S_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: -1004.842225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.842225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.042225 (E_RNA) where: Base-Base interactions energy: -560.855 where: short stacking energy: -244.702 Base-Backbone interact. energy: -0.426 local terms energy: -270.761065 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: -172.800 (S_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: 253 Temperature: 1.000000 Total energy: -1026.212497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.212497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.012497 (E_RNA) where: Base-Base interactions energy: -600.399 where: short stacking energy: -244.917 Base-Backbone interact. energy: -1.704 local terms energy: -245.909245 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: -178.200 (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: 253 Temperature: 1.050000 Total energy: -987.379334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.379334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.379334 (E_RNA) where: Base-Base interactions energy: -559.916 where: short stacking energy: -227.383 Base-Backbone interact. energy: -0.188 local terms energy: -247.275427 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -63.458 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -989.330278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.330278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.130278 (E_RNA) where: Base-Base interactions energy: -569.975 where: short stacking energy: -235.900 Base-Backbone interact. energy: -1.111 local terms energy: -240.043669 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: -178.200 (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: 253 Temperature: 1.150000 Total energy: -961.195219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.195219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.995219 (E_RNA) where: Base-Base interactions energy: -559.225 where: short stacking energy: -234.973 Base-Backbone interact. energy: 0.672 local terms energy: -224.442228 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: -178.200 (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: 253 Temperature: 1.200000 Total energy: -936.259019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.259019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.059019 (E_RNA) where: Base-Base interactions energy: -541.084 where: short stacking energy: -230.574 Base-Backbone interact. energy: 0.621 local terms energy: -217.596271 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: -178.200 (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: 253 Temperature: 1.250000 Total energy: -896.463485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.463485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.263485 (E_RNA) where: Base-Base interactions energy: -511.294 where: short stacking energy: -198.598 Base-Backbone interact. energy: 0.083 local terms energy: -207.051907 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: -178.200 (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: 253 Temperature: 1.300000 Total energy: -893.504459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.504459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.104459 (E_RNA) where: Base-Base interactions energy: -521.428 where: short stacking energy: -198.637 Base-Backbone interact. energy: -0.512 local terms energy: -195.164224 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: -176.400 (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: -875.913862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.913862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.713862 (E_RNA) where: Base-Base interactions energy: -486.892 where: short stacking energy: -192.031 Base-Backbone interact. energy: -1.557 local terms energy: -218.265482 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: -169.200 (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: 254 Temperature: 0.900000 Total energy: -1059.666304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.666304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.466304 (E_RNA) where: Base-Base interactions energy: -617.085 where: short stacking energy: -252.369 Base-Backbone interact. energy: 0.870 local terms energy: -265.250782 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: -178.200 (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: 254 Temperature: 0.950000 Total energy: -1026.392449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.392449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.192449 (E_RNA) where: Base-Base interactions energy: -590.158 where: short stacking energy: -249.002 Base-Backbone interact. energy: -1.342 local terms energy: -256.692365 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -178.200 (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: 254 Temperature: 1.000000 Total energy: -1002.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.176627 (E_RNA) where: Base-Base interactions energy: -576.382 where: short stacking energy: -255.899 Base-Backbone interact. energy: -1.337 local terms energy: -248.457631 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: -176.400 (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: 254 Temperature: 1.050000 Total energy: -972.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.064740 (E_RNA) where: Base-Base interactions energy: -559.981 where: short stacking energy: -237.133 Base-Backbone interact. energy: -3.849 local terms energy: -232.235163 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: -176.400 (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: 254 Temperature: 1.100000 Total energy: -968.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.086557 (E_RNA) where: Base-Base interactions energy: -546.978 where: short stacking energy: -220.105 Base-Backbone interact. energy: -0.663 local terms energy: -242.445823 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: -178.200 (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: 254 Temperature: 1.150000 Total energy: -952.823777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.823777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.623777 (E_RNA) where: Base-Base interactions energy: -534.624 where: short stacking energy: -221.824 Base-Backbone interact. energy: -0.246 local terms energy: -239.752994 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: -178.200 (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: 254 Temperature: 1.200000 Total energy: -934.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.945361 (E_RNA) where: Base-Base interactions energy: -531.698 where: short stacking energy: -216.536 Base-Backbone interact. energy: -1.372 local terms energy: -222.875633 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: -178.200 (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: 254 Temperature: 1.250000 Total energy: -897.925771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.925771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.725771 (E_RNA) where: Base-Base interactions energy: -492.968 where: short stacking energy: -192.471 Base-Backbone interact. energy: -0.628 local terms energy: -235.129614 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: -169.200 (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: 254 Temperature: 1.300000 Total energy: -892.911907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.911907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.711907 (E_RNA) where: Base-Base interactions energy: -501.197 where: short stacking energy: -191.046 Base-Backbone interact. energy: -2.201 local terms energy: -211.313910 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: -178.200 (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: 254 Temperature: 1.350000 Total energy: -905.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.427186 (E_RNA) where: Base-Base interactions energy: -517.943 where: short stacking energy: -206.596 Base-Backbone interact. energy: 1.280 local terms energy: -212.764313 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: -176.400 (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: 255 Temperature: 0.900000 Total energy: -1061.174256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.174256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.174256 (E_RNA) where: Base-Base interactions energy: -608.374 where: short stacking energy: -253.380 Base-Backbone interact. energy: -2.094 local terms energy: -270.706181 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -180.000 (S_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: 255 Temperature: 0.950000 Total energy: -1016.763707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.763707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.763707 (E_RNA) where: Base-Base interactions energy: -576.148 where: short stacking energy: -253.162 Base-Backbone interact. energy: -2.054 local terms energy: -258.562148 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: -180.000 (S_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: -1001.982938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.382938 (E_RNA) where: Base-Base interactions energy: -576.284 where: short stacking energy: -236.632 Base-Backbone interact. energy: -0.468 local terms energy: -250.630589 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -991.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.940007 (E_RNA) where: Base-Base interactions energy: -570.366 where: short stacking energy: -242.121 Base-Backbone interact. energy: 0.868 local terms energy: -243.442224 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -178.200 (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: 255 Temperature: 1.100000 Total energy: -971.641350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.641350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.841350 (E_RNA) where: Base-Base interactions energy: -566.183 where: short stacking energy: -241.002 Base-Backbone interact. energy: -3.144 local terms energy: -229.514381 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: -172.800 (S_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: -948.088244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.088244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.288244 (E_RNA) where: Base-Base interactions energy: -536.371 where: short stacking energy: -228.326 Base-Backbone interact. energy: -3.075 local terms energy: -235.842371 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -172.800 (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: 255 Temperature: 1.200000 Total energy: -942.554914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.554914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.154914 (E_RNA) where: Base-Base interactions energy: -539.674 where: short stacking energy: -213.663 Base-Backbone interact. energy: -1.243 local terms energy: -225.238445 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: -176.400 (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: 255 Temperature: 1.250000 Total energy: -901.008516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.008516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.808516 (E_RNA) where: Base-Base interactions energy: -509.389 where: short stacking energy: -208.578 Base-Backbone interact. energy: -0.404 local terms energy: -222.015761 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -62.549 Dist. restrs. and SS energy: -169.200 (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: 255 Temperature: 1.300000 Total energy: -895.576125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.576125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.576125 (E_RNA) where: Base-Base interactions energy: -516.254 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.884 local terms energy: -216.437333 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: -162.000 (S_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: 255 Temperature: 1.350000 Total energy: -910.951108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.951108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.351108 (E_RNA) where: Base-Base interactions energy: -519.151 where: short stacking energy: -202.037 Base-Backbone interact. energy: -1.005 local terms energy: -216.195698 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1064.378862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.378862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.178862 (E_RNA) where: Base-Base interactions energy: -615.869 where: short stacking energy: -257.914 Base-Backbone interact. energy: -1.380 local terms energy: -268.929730 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: -178.200 (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: 256 Temperature: 0.950000 Total energy: -1004.932867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.932867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.732867 (E_RNA) where: Base-Base interactions energy: -574.460 where: short stacking energy: -238.506 Base-Backbone interact. energy: -1.506 local terms energy: -250.766901 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: -178.200 (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: 256 Temperature: 1.000000 Total energy: -1014.928151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.928151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.728151 (E_RNA) where: Base-Base interactions energy: -574.195 where: short stacking energy: -235.286 Base-Backbone interact. energy: 0.067 local terms energy: -262.600422 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: -178.200 (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: 256 Temperature: 1.050000 Total energy: -999.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.298344 (E_RNA) where: Base-Base interactions energy: -572.202 where: short stacking energy: -238.878 Base-Backbone interact. energy: -0.775 local terms energy: -250.321739 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: -176.400 (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: 256 Temperature: 1.100000 Total energy: -968.010620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.010620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.410620 (E_RNA) where: Base-Base interactions energy: -536.646 where: short stacking energy: -233.052 Base-Backbone interact. energy: 0.089 local terms energy: -256.853497 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: -174.600 (S_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: -990.312190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.312190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.312190 (E_RNA) where: Base-Base interactions energy: -566.530 where: short stacking energy: -239.547 Base-Backbone interact. energy: -0.499 local terms energy: -243.283608 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -929.293426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.293426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.293426 (E_RNA) where: Base-Base interactions energy: -522.616 where: short stacking energy: -213.047 Base-Backbone interact. energy: -1.009 local terms energy: -225.668263 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -927.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.180763 (E_RNA) where: Base-Base interactions energy: -525.645 where: short stacking energy: -213.670 Base-Backbone interact. energy: -0.867 local terms energy: -224.668850 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -62.959 Dist. restrs. and SS energy: -176.400 (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: 256 Temperature: 1.300000 Total energy: -905.738594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.738594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.338594 (E_RNA) where: Base-Base interactions energy: -511.496 where: short stacking energy: -212.287 Base-Backbone interact. energy: -1.057 local terms energy: -225.786215 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: -167.400 (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: 256 Temperature: 1.350000 Total energy: -876.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.804579 (E_RNA) where: Base-Base interactions energy: -512.628 where: short stacking energy: -193.622 Base-Backbone interact. energy: 3.463 local terms energy: -194.639914 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: -172.800 (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: 257 Temperature: 0.900000 Total energy: -1048.614094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.614094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.614094 (E_RNA) where: Base-Base interactions energy: -602.453 where: short stacking energy: -256.790 Base-Backbone interact. energy: -1.332 local terms energy: -264.829454 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: -180.000 (S_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: 257 Temperature: 0.950000 Total energy: -1023.784442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.784442 (E_RNA) where: Base-Base interactions energy: -585.126 where: short stacking energy: -250.673 Base-Backbone interact. energy: -1.127 local terms energy: -257.531300 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: -180.000 (S_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: -1019.210982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.210982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.210982 (E_RNA) where: Base-Base interactions energy: -572.254 where: short stacking energy: -234.540 Base-Backbone interact. energy: 0.486 local terms energy: -267.442708 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -988.393489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.393489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.193489 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -228.507 Base-Backbone interact. energy: -0.929 local terms energy: -251.067490 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: -178.200 (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: 257 Temperature: 1.100000 Total energy: -974.353753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.353753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.153753 (E_RNA) where: Base-Base interactions energy: -559.069 where: short stacking energy: -226.351 Base-Backbone interact. energy: -1.442 local terms energy: -235.642482 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: -178.200 (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: 257 Temperature: 1.150000 Total energy: -950.702395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.702395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.702395 (E_RNA) where: Base-Base interactions energy: -542.113 where: short stacking energy: -228.231 Base-Backbone interact. energy: -1.402 local terms energy: -227.186519 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -919.402045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.402045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.802045 (E_RNA) where: Base-Base interactions energy: -533.211 where: short stacking energy: -221.752 Base-Backbone interact. energy: -1.254 local terms energy: -210.336993 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: -174.600 (S_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: 257 Temperature: 1.250000 Total energy: -931.356964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.356964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.956964 (E_RNA) where: Base-Base interactions energy: -523.365 where: short stacking energy: -216.750 Base-Backbone interact. energy: 0.488 local terms energy: -232.080516 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: -176.400 (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: 257 Temperature: 1.300000 Total energy: -917.382814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.382814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.182814 (E_RNA) where: Base-Base interactions energy: -524.567 where: short stacking energy: -206.680 Base-Backbone interact. energy: -0.835 local terms energy: -213.781106 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: -178.200 (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: 257 Temperature: 1.350000 Total energy: -882.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.576395 (E_RNA) where: Base-Base interactions energy: -494.610 where: short stacking energy: -181.858 Base-Backbone interact. energy: 0.270 local terms energy: -210.236199 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: -178.200 (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: 258 Temperature: 0.900000 Total energy: -1053.127217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.127217 (E_RNA) where: Base-Base interactions energy: -600.443 where: short stacking energy: -259.341 Base-Backbone interact. energy: -0.446 local terms energy: -272.238304 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: -180.000 (S_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: 258 Temperature: 0.950000 Total energy: -1039.404443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.404443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.204443 (E_RNA) where: Base-Base interactions energy: -597.803 where: short stacking energy: -257.777 Base-Backbone interact. energy: -0.151 local terms energy: -263.250117 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: -178.200 (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: 258 Temperature: 1.000000 Total energy: -992.564140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.564140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.364140 (E_RNA) where: Base-Base interactions energy: -554.218 where: short stacking energy: -234.958 Base-Backbone interact. energy: -0.878 local terms energy: -259.267755 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: -178.200 (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: 258 Temperature: 1.050000 Total energy: -994.123644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.123644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.923644 (E_RNA) where: Base-Base interactions energy: -565.765 where: short stacking energy: -239.468 Base-Backbone interact. energy: -1.735 local terms energy: -248.424049 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: -178.200 (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: 258 Temperature: 1.100000 Total energy: -988.331627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.331627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.131627 (E_RNA) where: Base-Base interactions energy: -554.714 where: short stacking energy: -228.471 Base-Backbone interact. energy: -1.027 local terms energy: -254.390358 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: -178.200 (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: 258 Temperature: 1.150000 Total energy: -955.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.485553 (E_RNA) where: Base-Base interactions energy: -537.487 where: short stacking energy: -229.844 Base-Backbone interact. energy: -1.685 local terms energy: -240.313282 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: -176.400 (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: 258 Temperature: 1.200000 Total energy: -939.952549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.952549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.752549 (E_RNA) where: Base-Base interactions energy: -548.723 where: short stacking energy: -216.751 Base-Backbone interact. energy: 2.463 local terms energy: -224.492766 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: -169.200 (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: 258 Temperature: 1.250000 Total energy: -917.791689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.791689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.191689 (E_RNA) where: Base-Base interactions energy: -540.639 where: short stacking energy: -222.238 Base-Backbone interact. energy: -0.718 local terms energy: -210.834178 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: -165.600 (S_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: 258 Temperature: 1.300000 Total energy: -897.538687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.538687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.738687 (E_RNA) where: Base-Base interactions energy: -506.284 where: short stacking energy: -206.824 Base-Backbone interact. energy: -1.242 local terms energy: -217.212854 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: -172.800 (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: 258 Temperature: 1.350000 Total energy: -895.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.315077 (E_RNA) where: Base-Base interactions energy: -519.412 where: short stacking energy: -198.477 Base-Backbone interact. energy: -0.655 local terms energy: -201.248443 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -57.429 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1051.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.145625 (E_RNA) where: Base-Base interactions energy: -597.952 where: short stacking energy: -257.540 Base-Backbone interact. energy: -1.378 local terms energy: -275.816396 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: -176.400 (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: 259 Temperature: 0.950000 Total energy: -1025.764986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.764986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.764986 (E_RNA) where: Base-Base interactions energy: -587.043 where: short stacking energy: -249.929 Base-Backbone interact. energy: -1.723 local terms energy: -256.998548 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: -180.000 (S_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: 259 Temperature: 1.000000 Total energy: -1008.164979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.164979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.964979 (E_RNA) where: Base-Base interactions energy: -583.065 where: short stacking energy: -241.607 Base-Backbone interact. energy: -0.884 local terms energy: -246.015856 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: -178.200 (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: 259 Temperature: 1.050000 Total energy: -990.999161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.999161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.799161 (E_RNA) where: Base-Base interactions energy: -558.032 where: short stacking energy: -229.550 Base-Backbone interact. energy: 0.004 local terms energy: -254.771366 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: -178.200 (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: 259 Temperature: 1.100000 Total energy: -971.963651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.963651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.763651 (E_RNA) where: Base-Base interactions energy: -558.111 where: short stacking energy: -232.632 Base-Backbone interact. energy: -0.440 local terms energy: -235.212486 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: -178.200 (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: 259 Temperature: 1.150000 Total energy: -969.864876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.864876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.264876 (E_RNA) where: Base-Base interactions energy: -546.726 where: short stacking energy: -230.729 Base-Backbone interact. energy: -1.413 local terms energy: -247.126706 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: -174.600 (S_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: 259 Temperature: 1.200000 Total energy: -938.226967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.226967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.026967 (E_RNA) where: Base-Base interactions energy: -521.091 where: short stacking energy: -200.912 Base-Backbone interact. energy: 0.283 local terms energy: -239.218546 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -61.410 Dist. restrs. and SS energy: -178.200 (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: 259 Temperature: 1.250000 Total energy: -931.343660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.343660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.143660 (E_RNA) where: Base-Base interactions energy: -537.105 where: short stacking energy: -227.578 Base-Backbone interact. energy: 1.178 local terms energy: -217.216532 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: -178.200 (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: 259 Temperature: 1.300000 Total energy: -900.937267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.937267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.537267 (E_RNA) where: Base-Base interactions energy: -512.004 where: short stacking energy: -202.472 Base-Backbone interact. energy: -0.756 local terms energy: -211.777231 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -914.982876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.982876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.982876 (E_RNA) where: Base-Base interactions energy: -513.947 where: short stacking energy: -205.459 Base-Backbone interact. energy: 0.960 local terms energy: -230.996700 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: -171.000 (S_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: 260 Temperature: 0.900000 Total energy: -1046.339439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.339439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.339439 (E_RNA) where: Base-Base interactions energy: -597.087 where: short stacking energy: -252.995 Base-Backbone interact. energy: -1.785 local terms energy: -267.467960 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1024.165022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.165022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.965022 (E_RNA) where: Base-Base interactions energy: -583.215 where: short stacking energy: -244.232 Base-Backbone interact. energy: -0.851 local terms energy: -261.898612 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: -178.200 (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: -1015.157394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.157394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.757394 (E_RNA) where: Base-Base interactions energy: -577.412 where: short stacking energy: -244.735 Base-Backbone interact. energy: -1.452 local terms energy: -259.893649 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: -176.400 (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: 260 Temperature: 1.050000 Total energy: -1004.658459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.658459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.658459 (E_RNA) where: Base-Base interactions energy: -568.573 where: short stacking energy: -225.574 Base-Backbone interact. energy: -1.178 local terms energy: -254.907408 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -985.078151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.078151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.878151 (E_RNA) where: Base-Base interactions energy: -569.832 where: short stacking energy: -243.318 Base-Backbone interact. energy: 0.968 local terms energy: -238.014581 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: -178.200 (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: 260 Temperature: 1.150000 Total energy: -950.630657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.630657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.430657 (E_RNA) where: Base-Base interactions energy: -540.678 where: short stacking energy: -233.843 Base-Backbone interact. energy: -0.236 local terms energy: -231.516547 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: -178.200 (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: 260 Temperature: 1.200000 Total energy: -936.865597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.865597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.865597 (E_RNA) where: Base-Base interactions energy: -523.471 where: short stacking energy: -216.243 Base-Backbone interact. energy: -0.256 local terms energy: -233.137918 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: -180.000 (S_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: 260 Temperature: 1.250000 Total energy: -905.039410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.039410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.439410 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -192.674 Base-Backbone interact. energy: -1.037 local terms energy: -234.074225 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: -174.600 (S_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: 260 Temperature: 1.300000 Total energy: -895.882802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.882802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.482802 (E_RNA) where: Base-Base interactions energy: -505.556 where: short stacking energy: -201.706 Base-Backbone interact. energy: -0.890 local terms energy: -213.037125 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -880.985898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.385898 (E_RNA) where: Base-Base interactions energy: -499.036 where: short stacking energy: -186.392 Base-Backbone interact. energy: 4.365 local terms energy: -211.714029 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -174.600 (S_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: 261 Temperature: 0.900000 Total energy: -1035.790915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.790915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.790915 (E_RNA) where: Base-Base interactions energy: -588.806 where: short stacking energy: -252.973 Base-Backbone interact. energy: -0.076 local terms energy: -266.908618 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1038.287667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.287667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.887667 (E_RNA) where: Base-Base interactions energy: -595.843 where: short stacking energy: -257.363 Base-Backbone interact. energy: -0.344 local terms energy: -265.700149 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: -176.400 (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: 261 Temperature: 1.000000 Total energy: -1013.473462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.473462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.273462 (E_RNA) where: Base-Base interactions energy: -567.469 where: short stacking energy: -247.491 Base-Backbone interact. energy: -1.870 local terms energy: -265.934176 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: -178.200 (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: 261 Temperature: 1.050000 Total energy: -979.174225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.174225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.574225 (E_RNA) where: Base-Base interactions energy: -557.892 where: short stacking energy: -225.344 Base-Backbone interact. energy: -1.370 local terms energy: -245.312070 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -976.149253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.149253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.949253 (E_RNA) where: Base-Base interactions energy: -552.304 where: short stacking energy: -231.492 Base-Backbone interact. energy: 0.130 local terms energy: -245.775066 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: -178.200 (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: 261 Temperature: 1.150000 Total energy: -950.035970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.035970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.635970 (E_RNA) where: Base-Base interactions energy: -529.562 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.798 local terms energy: -243.275913 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: -176.400 (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: 261 Temperature: 1.200000 Total energy: -948.248152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.248152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.248152 (E_RNA) where: Base-Base interactions energy: -544.886 where: short stacking energy: -226.056 Base-Backbone interact. energy: -1.382 local terms energy: -221.980876 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: -180.000 (S_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: 261 Temperature: 1.250000 Total energy: -929.160608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.160608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.960608 (E_RNA) where: Base-Base interactions energy: -543.002 where: short stacking energy: -211.477 Base-Backbone interact. energy: -1.008 local terms energy: -206.951002 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: -178.200 (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: 261 Temperature: 1.300000 Total energy: -898.627780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.627780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.427780 (E_RNA) where: Base-Base interactions energy: -495.624 where: short stacking energy: -192.507 Base-Backbone interact. energy: -0.156 local terms energy: -224.647246 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: -178.200 (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: 261 Temperature: 1.350000 Total energy: -905.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.054996 (E_RNA) where: Base-Base interactions energy: -509.180 where: short stacking energy: -201.354 Base-Backbone interact. energy: -1.108 local terms energy: -216.767243 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: -178.200 (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: 262 Temperature: 0.900000 Total energy: -1021.916138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.916138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.716138 (E_RNA) where: Base-Base interactions energy: -582.016 where: short stacking energy: -239.514 Base-Backbone interact. energy: -2.416 local terms energy: -259.284236 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: -178.200 (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: 262 Temperature: 0.950000 Total energy: -1028.754647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.754647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.754647 (E_RNA) where: Base-Base interactions energy: -600.015 where: short stacking energy: -255.246 Base-Backbone interact. energy: -3.027 local terms energy: -254.712687 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: -171.000 (S_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: 262 Temperature: 1.000000 Total energy: -1014.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.702850 (E_RNA) where: Base-Base interactions energy: -575.671 where: short stacking energy: -247.791 Base-Backbone interact. energy: -1.688 local terms energy: -257.343764 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -979.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.187755 (E_RNA) where: Base-Base interactions energy: -526.542 where: short stacking energy: -213.473 Base-Backbone interact. energy: -2.016 local terms energy: -270.629808 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: -180.000 (S_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: 262 Temperature: 1.100000 Total energy: -990.621622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.621622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.221622 (E_RNA) where: Base-Base interactions energy: -558.417 where: short stacking energy: -226.067 Base-Backbone interact. energy: -0.984 local terms energy: -254.819943 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: -176.400 (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: 262 Temperature: 1.150000 Total energy: -961.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.905402 (E_RNA) where: Base-Base interactions energy: -544.282 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.563 local terms energy: -240.059562 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -176.400 (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: 262 Temperature: 1.200000 Total energy: -942.154991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.154991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.954991 (E_RNA) where: Base-Base interactions energy: -526.898 where: short stacking energy: -210.162 Base-Backbone interact. energy: 3.276 local terms energy: -240.332364 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: -178.200 (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: 262 Temperature: 1.250000 Total energy: -935.207112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.207112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.607112 (E_RNA) where: Base-Base interactions energy: -527.360 where: short stacking energy: -220.545 Base-Backbone interact. energy: -0.153 local terms energy: -233.094347 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -68.576 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -912.505177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.505177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.705177 (E_RNA) where: Base-Base interactions energy: -518.191 where: short stacking energy: -212.271 Base-Backbone interact. energy: -2.408 local terms energy: -219.105568 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: -172.800 (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: 262 Temperature: 1.350000 Total energy: -887.337130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.337130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.737130 (E_RNA) where: Base-Base interactions energy: -491.882 where: short stacking energy: -198.369 Base-Backbone interact. energy: -0.764 local terms energy: -220.090990 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: -174.600 (S_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: 263 Temperature: 0.900000 Total energy: -1028.981297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.981297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.781297 (E_RNA) where: Base-Base interactions energy: -592.481 where: short stacking energy: -241.810 Base-Backbone interact. energy: -1.395 local terms energy: -256.905588 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: -178.200 (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: 263 Temperature: 0.950000 Total energy: -1050.479555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.479555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.479555 (E_RNA) where: Base-Base interactions energy: -612.219 where: short stacking energy: -257.947 Base-Backbone interact. energy: -1.747 local terms energy: -265.514154 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: -171.000 (S_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: 263 Temperature: 1.000000 Total energy: -1005.837560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.837560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.637560 (E_RNA) where: Base-Base interactions energy: -572.992 where: short stacking energy: -231.472 Base-Backbone interact. energy: 0.344 local terms energy: -254.989487 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: -178.200 (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: 263 Temperature: 1.050000 Total energy: -991.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.418190 (E_RNA) where: Base-Base interactions energy: -560.480 where: short stacking energy: -235.470 Base-Backbone interact. energy: 1.419 local terms energy: -252.356772 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -973.792830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.792830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.392830 (E_RNA) where: Base-Base interactions energy: -550.000 where: short stacking energy: -228.349 Base-Backbone interact. energy: 2.932 local terms energy: -250.325133 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: -176.400 (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: 263 Temperature: 1.150000 Total energy: -958.731179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.731179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.331179 (E_RNA) where: Base-Base interactions energy: -545.850 where: short stacking energy: -234.200 Base-Backbone interact. energy: -0.512 local terms energy: -235.969230 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: -176.400 (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: 263 Temperature: 1.200000 Total energy: -927.755813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.755813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.955813 (E_RNA) where: Base-Base interactions energy: -528.002 where: short stacking energy: -215.312 Base-Backbone interact. energy: 0.044 local terms energy: -226.997436 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -917.939068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.939068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.139068 (E_RNA) where: Base-Base interactions energy: -531.636 where: short stacking energy: -215.743 Base-Backbone interact. energy: -0.677 local terms energy: -212.826771 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: -172.800 (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: 263 Temperature: 1.300000 Total energy: -913.739522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.339522 (E_RNA) where: Base-Base interactions energy: -522.010 where: short stacking energy: -211.451 Base-Backbone interact. energy: -0.573 local terms energy: -214.756069 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: -176.400 (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: 263 Temperature: 1.350000 Total energy: -887.154164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.154164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.554164 (E_RNA) where: Base-Base interactions energy: -502.806 where: short stacking energy: -206.527 Base-Backbone interact. energy: -0.730 local terms energy: -209.018419 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1051.255836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.255836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.655836 (E_RNA) where: Base-Base interactions energy: -610.074 where: short stacking energy: -257.065 Base-Backbone interact. energy: -0.325 local terms energy: -266.257472 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: -174.600 (S_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: 264 Temperature: 0.950000 Total energy: -1008.428474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.428474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.228474 (E_RNA) where: Base-Base interactions energy: -581.432 where: short stacking energy: -245.145 Base-Backbone interact. energy: 1.659 local terms energy: -250.456166 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: -178.200 (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: 264 Temperature: 1.000000 Total energy: -1018.756764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.356764 (E_RNA) where: Base-Base interactions energy: -574.611 where: short stacking energy: -241.285 Base-Backbone interact. energy: -2.839 local terms energy: -264.906721 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: -176.400 (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: 264 Temperature: 1.050000 Total energy: -983.238508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.238508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.238508 (E_RNA) where: Base-Base interactions energy: -551.071 where: short stacking energy: -235.163 Base-Backbone interact. energy: -0.489 local terms energy: -251.678441 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: -180.000 (S_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: 264 Temperature: 1.100000 Total energy: -978.193178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.193178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.793178 (E_RNA) where: Base-Base interactions energy: -555.337 where: short stacking energy: -210.869 Base-Backbone interact. energy: -2.739 local terms energy: -243.717237 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: -176.400 (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: 264 Temperature: 1.150000 Total energy: -954.427187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.427187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.227187 (E_RNA) where: Base-Base interactions energy: -540.420 where: short stacking energy: -214.733 Base-Backbone interact. energy: 0.543 local terms energy: -236.349913 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: -178.200 (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: 264 Temperature: 1.200000 Total energy: -948.807100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.807100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.607100 (E_RNA) where: Base-Base interactions energy: -528.438 where: short stacking energy: -225.206 Base-Backbone interact. energy: 2.133 local terms energy: -244.301799 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: -178.200 (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: 264 Temperature: 1.250000 Total energy: -931.113773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.113773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.513773 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -204.864 Base-Backbone interact. energy: -0.765 local terms energy: -230.842258 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: -174.600 (S_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: 264 Temperature: 1.300000 Total energy: -929.559095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.559095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.959095 (E_RNA) where: Base-Base interactions energy: -538.810 where: short stacking energy: -222.764 Base-Backbone interact. energy: -0.256 local terms energy: -215.893323 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: -174.600 (S_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: 264 Temperature: 1.350000 Total energy: -876.477124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.477124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.277124 (E_RNA) where: Base-Base interactions energy: -516.702 where: short stacking energy: -205.299 Base-Backbone interact. energy: -0.364 local terms energy: -181.210918 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: -178.200 (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: 265 Temperature: 0.900000 Total energy: -1034.916824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.916824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.116824 (E_RNA) where: Base-Base interactions energy: -599.001 where: short stacking energy: -237.075 Base-Backbone interact. energy: 1.196 local terms energy: -264.311603 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: -172.800 (S_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: 265 Temperature: 0.950000 Total energy: -1029.023929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.023929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.623929 (E_RNA) where: Base-Base interactions energy: -577.725 where: short stacking energy: -246.197 Base-Backbone interact. energy: -1.004 local terms energy: -273.894844 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: -176.400 (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: 265 Temperature: 1.000000 Total energy: -1005.042722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.042722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.242722 (E_RNA) where: Base-Base interactions energy: -576.364 where: short stacking energy: -239.012 Base-Backbone interact. energy: 0.858 local terms energy: -256.735938 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -994.144096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.144096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.744096 (E_RNA) where: Base-Base interactions energy: -564.860 where: short stacking energy: -230.971 Base-Backbone interact. energy: -1.628 local terms energy: -251.255518 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: -176.400 (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: 265 Temperature: 1.100000 Total energy: -968.068050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.068050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.868050 (E_RNA) where: Base-Base interactions energy: -568.251 where: short stacking energy: -232.623 Base-Backbone interact. energy: -1.471 local terms energy: -220.145491 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: -178.200 (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: 265 Temperature: 1.150000 Total energy: -940.080439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.080439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.080439 (E_RNA) where: Base-Base interactions energy: -540.542 where: short stacking energy: -227.791 Base-Backbone interact. energy: -0.768 local terms energy: -218.770089 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: -180.000 (S_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: 265 Temperature: 1.200000 Total energy: -945.051290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.051290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.651290 (E_RNA) where: Base-Base interactions energy: -529.643 where: short stacking energy: -215.336 Base-Backbone interact. energy: 0.031 local terms energy: -239.039717 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: -176.400 (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: 265 Temperature: 1.250000 Total energy: -933.310831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.310831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.710831 (E_RNA) where: Base-Base interactions energy: -534.434 where: short stacking energy: -224.015 Base-Backbone interact. energy: -0.028 local terms energy: -224.249308 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: -174.600 (S_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: -919.391707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.391707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.991707 (E_RNA) where: Base-Base interactions energy: -500.169 where: short stacking energy: -215.326 Base-Backbone interact. energy: -2.602 local terms energy: -240.220651 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: -176.400 (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: 265 Temperature: 1.350000 Total energy: -863.132424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.132424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.932424 (E_RNA) where: Base-Base interactions energy: -473.186 where: short stacking energy: -191.623 Base-Backbone interact. energy: -1.923 local terms energy: -209.823289 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: -178.200 (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: 266 Temperature: 0.900000 Total energy: -1065.602557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.602557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.802557 (E_RNA) where: Base-Base interactions energy: -613.916 where: short stacking energy: -273.158 Base-Backbone interact. energy: 0.246 local terms energy: -279.132649 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: -172.800 (S_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: 266 Temperature: 0.950000 Total energy: -1018.490043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.490043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.490043 (E_RNA) where: Base-Base interactions energy: -579.929 where: short stacking energy: -241.578 Base-Backbone interact. energy: -0.796 local terms energy: -257.764655 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -998.854038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.854038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.654038 (E_RNA) where: Base-Base interactions energy: -576.013 where: short stacking energy: -223.081 Base-Backbone interact. energy: -2.288 local terms energy: -242.353240 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: -178.200 (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: 266 Temperature: 1.050000 Total energy: -1003.604205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.604205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.204205 (E_RNA) where: Base-Base interactions energy: -577.576 where: short stacking energy: -239.732 Base-Backbone interact. energy: -1.131 local terms energy: -248.496465 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -63.672 Dist. restrs. and SS energy: -176.400 (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: 266 Temperature: 1.100000 Total energy: -977.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.491073 (E_RNA) where: Base-Base interactions energy: -559.353 where: short stacking energy: -225.473 Base-Backbone interact. energy: -2.171 local terms energy: -237.966431 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: -178.200 (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: 266 Temperature: 1.150000 Total energy: -953.177719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.177719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.977719 (E_RNA) where: Base-Base interactions energy: -523.195 where: short stacking energy: -219.156 Base-Backbone interact. energy: -2.007 local terms energy: -249.775685 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: -178.200 (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: 266 Temperature: 1.200000 Total energy: -946.028399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.028399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.628399 (E_RNA) where: Base-Base interactions energy: -540.562 where: short stacking energy: -215.047 Base-Backbone interact. energy: 0.775 local terms energy: -229.841691 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: -176.400 (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: 266 Temperature: 1.250000 Total energy: -909.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.454601 (E_RNA) where: Base-Base interactions energy: -498.539 where: short stacking energy: -205.564 Base-Backbone interact. energy: -1.160 local terms energy: -231.755333 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: -178.200 (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: 266 Temperature: 1.300000 Total energy: -887.788056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.788056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.388056 (E_RNA) where: Base-Base interactions energy: -502.645 where: short stacking energy: -209.335 Base-Backbone interact. energy: -0.503 local terms energy: -208.239815 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: -176.400 (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: 266 Temperature: 1.350000 Total energy: -886.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.387259 (E_RNA) where: Base-Base interactions energy: -502.268 where: short stacking energy: -200.788 Base-Backbone interact. energy: -1.100 local terms energy: -207.019518 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: -176.400 (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: 267 Temperature: 0.900000 Total energy: -1061.130734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.130734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.330734 (E_RNA) where: Base-Base interactions energy: -625.455 where: short stacking energy: -250.670 Base-Backbone interact. energy: -2.086 local terms energy: -260.789798 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: -172.800 (S_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: 267 Temperature: 0.950000 Total energy: -1008.880477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.880477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.280477 (E_RNA) where: Base-Base interactions energy: -585.514 where: short stacking energy: -246.355 Base-Backbone interact. energy: -0.068 local terms energy: -248.698189 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: -174.600 (S_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: 267 Temperature: 1.000000 Total energy: -1001.681424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.681424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.481424 (E_RNA) where: Base-Base interactions energy: -580.802 where: short stacking energy: -228.131 Base-Backbone interact. energy: -1.334 local terms energy: -241.345073 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: -178.200 (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: 267 Temperature: 1.050000 Total energy: -987.202500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.202500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.002500 (E_RNA) where: Base-Base interactions energy: -560.124 where: short stacking energy: -238.011 Base-Backbone interact. energy: -0.959 local terms energy: -247.919565 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: -178.200 (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: 267 Temperature: 1.100000 Total energy: -988.633049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.633049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.633049 (E_RNA) where: Base-Base interactions energy: -563.396 where: short stacking energy: -239.930 Base-Backbone interact. energy: 1.753 local terms energy: -246.989616 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -955.961023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.961023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.361023 (E_RNA) where: Base-Base interactions energy: -535.065 where: short stacking energy: -224.096 Base-Backbone interact. energy: -0.062 local terms energy: -246.234762 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: -174.600 (S_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: 267 Temperature: 1.200000 Total energy: -932.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.900681 (E_RNA) where: Base-Base interactions energy: -538.169 where: short stacking energy: -224.934 Base-Backbone interact. energy: 0.130 local terms energy: -214.861172 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -925.681178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.681178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.081178 (E_RNA) where: Base-Base interactions energy: -536.243 where: short stacking energy: -215.986 Base-Backbone interact. energy: -1.415 local terms energy: -213.423117 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: -174.600 (S_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: 267 Temperature: 1.300000 Total energy: -878.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.178838 (E_RNA) where: Base-Base interactions energy: -497.791 where: short stacking energy: -207.232 Base-Backbone interact. energy: -1.941 local terms energy: -207.447112 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -171.000 (S_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: -902.565454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.565454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.965454 (E_RNA) where: Base-Base interactions energy: -504.722 where: short stacking energy: -206.918 Base-Backbone interact. energy: -1.216 local terms energy: -222.027633 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1055.304685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.304685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.504685 (E_RNA) where: Base-Base interactions energy: -605.336 where: short stacking energy: -257.306 Base-Backbone interact. energy: -2.372 local terms energy: -274.797281 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: -172.800 (S_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: 268 Temperature: 0.950000 Total energy: -1004.871863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.871863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.671863 (E_RNA) where: Base-Base interactions energy: -569.926 where: short stacking energy: -243.771 Base-Backbone interact. energy: 4.498 local terms energy: -261.243775 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: -178.200 (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: 268 Temperature: 1.000000 Total energy: -1012.704062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.504062 (E_RNA) where: Base-Base interactions energy: -588.576 where: short stacking energy: -236.674 Base-Backbone interact. energy: -2.389 local terms energy: -243.538583 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: -178.200 (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: 268 Temperature: 1.050000 Total energy: -990.338489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.338489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.938489 (E_RNA) where: Base-Base interactions energy: -579.260 where: short stacking energy: -238.275 Base-Backbone interact. energy: -0.879 local terms energy: -233.799016 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: -176.400 (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: 268 Temperature: 1.100000 Total energy: -973.791149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.791149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.391149 (E_RNA) where: Base-Base interactions energy: -565.042 where: short stacking energy: -233.556 Base-Backbone interact. energy: -1.668 local terms energy: -230.680635 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -176.400 (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: 268 Temperature: 1.150000 Total energy: -959.129666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.129666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.129666 (E_RNA) where: Base-Base interactions energy: -521.305 where: short stacking energy: -215.684 Base-Backbone interact. energy: -0.132 local terms energy: -257.692124 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: -180.000 (S_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: 268 Temperature: 1.200000 Total energy: -926.371664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.371664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.371664 (E_RNA) where: Base-Base interactions energy: -519.422 where: short stacking energy: -207.084 Base-Backbone interact. energy: -0.935 local terms energy: -226.014763 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -933.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.379666 (E_RNA) where: Base-Base interactions energy: -527.118 where: short stacking energy: -220.491 Base-Backbone interact. energy: -0.035 local terms energy: -228.227031 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: -178.200 (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: 268 Temperature: 1.300000 Total energy: -909.576638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.576638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.576638 (E_RNA) where: Base-Base interactions energy: -511.533 where: short stacking energy: -197.765 Base-Backbone interact. energy: 1.816 local terms energy: -219.859471 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: -180.000 (S_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: 268 Temperature: 1.350000 Total energy: -895.950962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.950962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.550962 (E_RNA) where: Base-Base interactions energy: -506.306 where: short stacking energy: -203.999 Base-Backbone interact. energy: 1.691 local terms energy: -214.935430 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: -176.400 (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: 269 Temperature: 0.900000 Total energy: -1057.292613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.292613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.292613 (E_RNA) where: Base-Base interactions energy: -618.789 where: short stacking energy: -265.952 Base-Backbone interact. energy: -1.812 local terms energy: -265.691415 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: -171.000 (S_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: 269 Temperature: 0.950000 Total energy: -1027.719686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.719686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.719686 (E_RNA) where: Base-Base interactions energy: -581.509 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.979 local terms energy: -265.231135 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: -180.000 (S_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: 269 Temperature: 1.000000 Total energy: -1003.268433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.268433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.468433 (E_RNA) where: Base-Base interactions energy: -576.360 where: short stacking energy: -239.913 Base-Backbone interact. energy: -2.552 local terms energy: -251.556825 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -993.116237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.116237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.116237 (E_RNA) where: Base-Base interactions energy: -559.953 where: short stacking energy: -241.535 Base-Backbone interact. energy: 1.797 local terms energy: -254.960263 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -180.000 (S_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: 269 Temperature: 1.100000 Total energy: -966.995053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.995053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.595053 (E_RNA) where: Base-Base interactions energy: -554.019 where: short stacking energy: -217.865 Base-Backbone interact. energy: -0.840 local terms energy: -235.735997 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -176.400 (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: 269 Temperature: 1.150000 Total energy: -955.845853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.845853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.645853 (E_RNA) where: Base-Base interactions energy: -526.975 where: short stacking energy: -206.330 Base-Backbone interact. energy: 1.187 local terms energy: -251.857757 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -71.927 Dist. restrs. and SS energy: -178.200 (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: 269 Temperature: 1.200000 Total energy: -962.378093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.378093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.178093 (E_RNA) where: Base-Base interactions energy: -540.979 where: short stacking energy: -227.067 Base-Backbone interact. energy: -0.921 local terms energy: -242.277678 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: -178.200 (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: 269 Temperature: 1.250000 Total energy: -925.912298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.912298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.712298 (E_RNA) where: Base-Base interactions energy: -536.472 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.491 local terms energy: -210.749825 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: -178.200 (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: 269 Temperature: 1.300000 Total energy: -919.987533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.987533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.787533 (E_RNA) where: Base-Base interactions energy: -522.056 where: short stacking energy: -211.834 Base-Backbone interact. energy: 1.836 local terms energy: -221.567151 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: -178.200 (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: 269 Temperature: 1.350000 Total energy: -882.468986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.468986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.068986 (E_RNA) where: Base-Base interactions energy: -506.096 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.277 local terms energy: -208.696240 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: -167.400 (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: 270 Temperature: 0.900000 Total energy: -1047.380432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.380432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.380432 (E_RNA) where: Base-Base interactions energy: -605.949 where: short stacking energy: -253.530 Base-Backbone interact. energy: -1.135 local terms energy: -260.296557 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1054.787406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.787406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.987406 (E_RNA) where: Base-Base interactions energy: -615.908 where: short stacking energy: -246.062 Base-Backbone interact. energy: -0.223 local terms energy: -265.856838 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -172.800 (S_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: 270 Temperature: 1.000000 Total energy: -996.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.652860 (E_RNA) where: Base-Base interactions energy: -573.102 where: short stacking energy: -248.817 Base-Backbone interact. energy: -1.288 local terms energy: -253.262948 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: -169.200 (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: 270 Temperature: 1.050000 Total energy: -984.807372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.807372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.607372 (E_RNA) where: Base-Base interactions energy: -570.596 where: short stacking energy: -241.796 Base-Backbone interact. energy: -3.155 local terms energy: -232.855920 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: -178.200 (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: 270 Temperature: 1.100000 Total energy: -958.445053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.445053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.445053 (E_RNA) where: Base-Base interactions energy: -557.525 where: short stacking energy: -231.498 Base-Backbone interact. energy: 5.027 local terms energy: -234.946416 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -171.000 (S_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: 270 Temperature: 1.150000 Total energy: -947.721764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.721764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.521764 (E_RNA) where: Base-Base interactions energy: -549.803 where: short stacking energy: -225.875 Base-Backbone interact. energy: -1.448 local terms energy: -218.270184 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: -178.200 (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: 270 Temperature: 1.200000 Total energy: -959.674838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.674838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.274838 (E_RNA) where: Base-Base interactions energy: -547.389 where: short stacking energy: -228.315 Base-Backbone interact. energy: -2.094 local terms energy: -233.791906 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: -176.400 (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: 270 Temperature: 1.250000 Total energy: -929.524346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.524346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.524346 (E_RNA) where: Base-Base interactions energy: -534.198 where: short stacking energy: -207.393 Base-Backbone interact. energy: -0.848 local terms energy: -223.478294 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: -171.000 (S_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: 270 Temperature: 1.300000 Total energy: -912.477414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.477414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.677414 (E_RNA) where: Base-Base interactions energy: -520.634 where: short stacking energy: -215.104 Base-Backbone interact. energy: -1.067 local terms energy: -217.976528 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: -172.800 (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: 270 Temperature: 1.350000 Total energy: -838.437886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.437886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.237886 (E_RNA) where: Base-Base interactions energy: -471.029 where: short stacking energy: -189.658 Base-Backbone interact. energy: -0.312 local terms energy: -188.897333 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -178.200 (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: 271 Temperature: 0.900000 Total energy: -1052.489580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.489580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.289580 (E_RNA) where: Base-Base interactions energy: -619.912 where: short stacking energy: -244.310 Base-Backbone interact. energy: -1.436 local terms energy: -252.941821 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: -178.200 (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: 271 Temperature: 0.950000 Total energy: -1042.953083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.953083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.553083 (E_RNA) where: Base-Base interactions energy: -607.461 where: short stacking energy: -244.186 Base-Backbone interact. energy: -2.651 local terms energy: -265.441407 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: -167.400 (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: 271 Temperature: 1.000000 Total energy: -985.445285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.445285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.645285 (E_RNA) where: Base-Base interactions energy: -552.215 where: short stacking energy: -229.279 Base-Backbone interact. energy: -0.682 local terms energy: -259.748069 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: -172.800 (S_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: 271 Temperature: 1.050000 Total energy: -1003.283215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.283215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.683215 (E_RNA) where: Base-Base interactions energy: -566.522 where: short stacking energy: -233.039 Base-Backbone interact. energy: -1.336 local terms energy: -260.825234 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -60.589 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -977.677154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.677154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.077154 (E_RNA) where: Base-Base interactions energy: -557.391 where: short stacking energy: -234.801 Base-Backbone interact. energy: -2.251 local terms energy: -243.435239 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: -174.600 (S_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: 271 Temperature: 1.150000 Total energy: -940.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.216181 (E_RNA) where: Base-Base interactions energy: -525.441 where: short stacking energy: -223.845 Base-Backbone interact. energy: -1.297 local terms energy: -235.478307 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: -178.200 (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: 271 Temperature: 1.200000 Total energy: -931.166319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.166319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.966319 (E_RNA) where: Base-Base interactions energy: -540.664 where: short stacking energy: -214.666 Base-Backbone interact. energy: -0.713 local terms energy: -211.589385 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: -178.200 (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: 271 Temperature: 1.250000 Total energy: -941.889881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.889881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.889881 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -223.574 Base-Backbone interact. energy: -0.644 local terms energy: -235.606993 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -911.204929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.204929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.004929 (E_RNA) where: Base-Base interactions energy: -520.166 where: short stacking energy: -211.747 Base-Backbone interact. energy: -0.339 local terms energy: -212.500112 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: -178.200 (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: 271 Temperature: 1.350000 Total energy: -872.536921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.536921 (E_RNA) where: Base-Base interactions energy: -504.758 where: short stacking energy: -192.866 Base-Backbone interact. energy: 1.056 local terms energy: -197.834438 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: -171.000 (S_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: 272 Temperature: 0.900000 Total energy: -1037.615580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.615580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.415580 (E_RNA) where: Base-Base interactions energy: -591.357 where: short stacking energy: -250.491 Base-Backbone interact. energy: -0.350 local terms energy: -267.709139 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: -178.200 (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: 272 Temperature: 0.950000 Total energy: -1038.399525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.399525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.599525 (E_RNA) where: Base-Base interactions energy: -604.760 where: short stacking energy: -252.130 Base-Backbone interact. energy: 1.042 local terms energy: -261.881346 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -172.800 (S_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: 272 Temperature: 1.000000 Total energy: -1017.056094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.056094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.456094 (E_RNA) where: Base-Base interactions energy: -583.143 where: short stacking energy: -250.324 Base-Backbone interact. energy: 0.209 local terms energy: -259.522096 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: -174.600 (S_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: 272 Temperature: 1.050000 Total energy: -990.007201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.007201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.007201 (E_RNA) where: Base-Base interactions energy: -569.288 where: short stacking energy: -222.142 Base-Backbone interact. energy: -1.827 local terms energy: -238.892806 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: -180.000 (S_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: 272 Temperature: 1.100000 Total energy: -984.092201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.092201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.092201 (E_RNA) where: Base-Base interactions energy: -562.112 where: short stacking energy: -240.229 Base-Backbone interact. energy: -0.337 local terms energy: -241.643082 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -948.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.537420 (E_RNA) where: Base-Base interactions energy: -547.718 where: short stacking energy: -229.477 Base-Backbone interact. energy: -1.212 local terms energy: -224.607902 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: -174.600 (S_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: 272 Temperature: 1.200000 Total energy: -942.492050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.492050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.292050 (E_RNA) where: Base-Base interactions energy: -546.882 where: short stacking energy: -226.236 Base-Backbone interact. energy: -0.451 local terms energy: -216.959516 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: -178.200 (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: 272 Temperature: 1.250000 Total energy: -921.612958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.612958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.412958 (E_RNA) where: Base-Base interactions energy: -525.375 where: short stacking energy: -205.344 Base-Backbone interact. energy: -1.889 local terms energy: -216.149137 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: -178.200 (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: 272 Temperature: 1.300000 Total energy: -897.917376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.917376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.517376 (E_RNA) where: Base-Base interactions energy: -494.459 where: short stacking energy: -196.414 Base-Backbone interact. energy: -0.185 local terms energy: -226.873385 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: -176.400 (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: 272 Temperature: 1.350000 Total energy: -897.638424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.638424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.838424 (E_RNA) where: Base-Base interactions energy: -522.742 where: short stacking energy: -203.276 Base-Backbone interact. energy: -0.567 local terms energy: -201.529236 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: -172.800 (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: 273 Temperature: 0.900000 Total energy: -1041.358710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.358710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.158710 (E_RNA) where: Base-Base interactions energy: -585.718 where: short stacking energy: -256.945 Base-Backbone interact. energy: -0.222 local terms energy: -286.218711 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: -169.200 (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: 273 Temperature: 0.950000 Total energy: -1025.407775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.407775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.607775 (E_RNA) where: Base-Base interactions energy: -589.742 where: short stacking energy: -252.472 Base-Backbone interact. energy: -0.132 local terms energy: -262.734400 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -70.640 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1024.374688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.374688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.174688 (E_RNA) where: Base-Base interactions energy: -587.235 where: short stacking energy: -252.270 Base-Backbone interact. energy: 2.254 local terms energy: -261.194151 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: -178.200 (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: 273 Temperature: 1.050000 Total energy: -970.021284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.021284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.621284 (E_RNA) where: Base-Base interactions energy: -564.392 where: short stacking energy: -233.617 Base-Backbone interact. energy: 0.777 local terms energy: -230.006050 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: -176.400 (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: 273 Temperature: 1.100000 Total energy: -982.529289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.529289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.129289 (E_RNA) where: Base-Base interactions energy: -562.972 where: short stacking energy: -234.587 Base-Backbone interact. energy: -1.041 local terms energy: -242.116488 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: -176.400 (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: 273 Temperature: 1.150000 Total energy: -926.291756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.291756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.091756 (E_RNA) where: Base-Base interactions energy: -529.600 where: short stacking energy: -204.404 Base-Backbone interact. energy: -1.367 local terms energy: -226.124285 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: -169.200 (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: 273 Temperature: 1.200000 Total energy: -931.231266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.231266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.631266 (E_RNA) where: Base-Base interactions energy: -528.691 where: short stacking energy: -210.060 Base-Backbone interact. energy: 0.788 local terms energy: -228.727799 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: -174.600 (S_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: 273 Temperature: 1.250000 Total energy: -918.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.901273 (E_RNA) where: Base-Base interactions energy: -524.070 where: short stacking energy: -210.393 Base-Backbone interact. energy: 0.592 local terms energy: -218.422412 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: -176.400 (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: 273 Temperature: 1.300000 Total energy: -935.231565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.231565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.031565 (E_RNA) where: Base-Base interactions energy: -536.287 where: short stacking energy: -215.228 Base-Backbone interact. energy: -1.778 local terms energy: -218.966290 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: -178.200 (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: 273 Temperature: 1.350000 Total energy: -871.659111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.659111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.459111 (E_RNA) where: Base-Base interactions energy: -479.964 where: short stacking energy: -187.798 Base-Backbone interact. energy: -0.860 local terms energy: -221.634974 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: -169.200 (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: 274 Temperature: 0.900000 Total energy: -1042.978896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.978896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.978896 (E_RNA) where: Base-Base interactions energy: -592.064 where: short stacking energy: -242.711 Base-Backbone interact. energy: -0.119 local terms energy: -279.795524 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: -171.000 (S_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: 274 Temperature: 0.950000 Total energy: -1021.680216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.680216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.080216 (E_RNA) where: Base-Base interactions energy: -578.295 where: short stacking energy: -257.471 Base-Backbone interact. energy: -1.317 local terms energy: -267.467994 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1000.036995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.036995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.636995 (E_RNA) where: Base-Base interactions energy: -573.800 where: short stacking energy: -252.160 Base-Backbone interact. energy: -0.600 local terms energy: -249.237093 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: -176.400 (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: 274 Temperature: 1.050000 Total energy: -1006.954693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.954693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.754693 (E_RNA) where: Base-Base interactions energy: -599.419 where: short stacking energy: -231.316 Base-Backbone interact. energy: -0.827 local terms energy: -228.508719 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: -178.200 (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: 274 Temperature: 1.100000 Total energy: -959.391042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.391042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.791042 (E_RNA) where: Base-Base interactions energy: -540.397 where: short stacking energy: -216.847 Base-Backbone interact. energy: -0.856 local terms energy: -243.538302 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: -174.600 (S_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: 274 Temperature: 1.150000 Total energy: -952.884440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.884440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.284440 (E_RNA) where: Base-Base interactions energy: -553.027 where: short stacking energy: -227.363 Base-Backbone interact. energy: 2.681 local terms energy: -227.937938 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -954.391107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.391107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.791107 (E_RNA) where: Base-Base interactions energy: -543.680 where: short stacking energy: -219.325 Base-Backbone interact. energy: -1.077 local terms energy: -244.033532 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -67.033 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -916.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.806661 (E_RNA) where: Base-Base interactions energy: -518.237 where: short stacking energy: -213.130 Base-Backbone interact. energy: -0.486 local terms energy: -219.083574 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: -178.200 (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: 274 Temperature: 1.300000 Total energy: -873.533811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.533811 (E_RNA) where: Base-Base interactions energy: -519.036 where: short stacking energy: -203.116 Base-Backbone interact. energy: 2.020 local terms energy: -185.518050 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -171.000 (S_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: 274 Temperature: 1.350000 Total energy: -869.547265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.547265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.947265 (E_RNA) where: Base-Base interactions energy: -501.191 where: short stacking energy: -204.629 Base-Backbone interact. energy: -0.638 local terms energy: -193.118160 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: -174.600 (S_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: -1039.997806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.997806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.397806 (E_RNA) where: Base-Base interactions energy: -603.744 where: short stacking energy: -257.415 Base-Backbone interact. energy: -0.948 local terms energy: -260.706026 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: -174.600 (S_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: 275 Temperature: 0.950000 Total energy: -1022.039069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.039069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.039069 (E_RNA) where: Base-Base interactions energy: -583.842 where: short stacking energy: -242.629 Base-Backbone interact. energy: -1.710 local terms energy: -256.487170 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1013.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.503160 (E_RNA) where: Base-Base interactions energy: -577.797 where: short stacking energy: -241.275 Base-Backbone interact. energy: -0.886 local terms energy: -256.820266 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: -178.200 (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: 275 Temperature: 1.050000 Total energy: -982.577234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.577234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.577234 (E_RNA) where: Base-Base interactions energy: -559.795 where: short stacking energy: -228.864 Base-Backbone interact. energy: -0.610 local terms energy: -242.172155 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -180.000 (S_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: 275 Temperature: 1.100000 Total energy: -1007.409809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.009809 (E_RNA) where: Base-Base interactions energy: -588.924 where: short stacking energy: -223.700 Base-Backbone interact. energy: -1.861 local terms energy: -240.224224 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: -176.400 (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: 275 Temperature: 1.150000 Total energy: -963.909303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.909303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.909303 (E_RNA) where: Base-Base interactions energy: -552.205 where: short stacking energy: -227.576 Base-Backbone interact. energy: 0.493 local terms energy: -232.197183 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -62.239 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -920.794182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.794182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.394182 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -213.829 Base-Backbone interact. energy: 1.127 local terms energy: -236.546064 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: -167.400 (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: 275 Temperature: 1.250000 Total energy: -916.079158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.079158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.879158 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -209.783 Base-Backbone interact. energy: -0.702 local terms energy: -217.802612 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: -178.200 (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: 275 Temperature: 1.300000 Total energy: -906.347709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.347709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.747709 (E_RNA) where: Base-Base interactions energy: -500.826 where: short stacking energy: -195.370 Base-Backbone interact. energy: -0.747 local terms energy: -230.174831 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: -174.600 (S_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: 275 Temperature: 1.350000 Total energy: -875.442512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.442512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.042512 (E_RNA) where: Base-Base interactions energy: -491.753 where: short stacking energy: -198.217 Base-Backbone interact. energy: -0.800 local terms energy: -206.490418 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: -176.400 (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: 276 Temperature: 0.900000 Total energy: -1041.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.953052 (E_RNA) where: Base-Base interactions energy: -596.580 where: short stacking energy: -245.004 Base-Backbone interact. energy: -1.175 local terms energy: -269.198019 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: -174.600 (S_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: 276 Temperature: 0.950000 Total energy: -1029.770854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.770854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.770854 (E_RNA) where: Base-Base interactions energy: -584.523 where: short stacking energy: -252.401 Base-Backbone interact. energy: -0.458 local terms energy: -264.789932 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1014.813822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.613822 (E_RNA) where: Base-Base interactions energy: -579.919 where: short stacking energy: -244.679 Base-Backbone interact. energy: -1.996 local terms energy: -254.698758 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: -178.200 (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: 276 Temperature: 1.050000 Total energy: -999.058088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.058088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.458088 (E_RNA) where: Base-Base interactions energy: -583.347 where: short stacking energy: -237.784 Base-Backbone interact. energy: -1.675 local terms energy: -239.436250 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -966.097758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.097758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.097758 (E_RNA) where: Base-Base interactions energy: -554.078 where: short stacking energy: -239.205 Base-Backbone interact. energy: -0.867 local terms energy: -231.153132 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: -180.000 (S_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: 276 Temperature: 1.150000 Total energy: -963.973890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.973890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.573890 (E_RNA) where: Base-Base interactions energy: -581.439 where: short stacking energy: -228.523 Base-Backbone interact. energy: -0.248 local terms energy: -205.886544 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: -176.400 (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: 276 Temperature: 1.200000 Total energy: -927.104544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.104544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.504544 (E_RNA) where: Base-Base interactions energy: -529.573 where: short stacking energy: -215.562 Base-Backbone interact. energy: -0.950 local terms energy: -221.981611 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: -174.600 (S_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: 276 Temperature: 1.250000 Total energy: -888.491270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.491270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.291270 (E_RNA) where: Base-Base interactions energy: -499.687 where: short stacking energy: -198.683 Base-Backbone interact. energy: -0.292 local terms energy: -219.312308 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: -169.200 (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: 276 Temperature: 1.300000 Total energy: -901.422117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.422117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.422117 (E_RNA) where: Base-Base interactions energy: -515.352 where: short stacking energy: -222.079 Base-Backbone interact. energy: -0.796 local terms energy: -214.273629 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: -171.000 (S_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: 276 Temperature: 1.350000 Total energy: -858.259307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.259307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.459307 (E_RNA) where: Base-Base interactions energy: -481.843 where: short stacking energy: -198.973 Base-Backbone interact. energy: -1.679 local terms energy: -210.936364 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: -163.800 (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: -1049.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.288050 (E_RNA) where: Base-Base interactions energy: -599.178 where: short stacking energy: -244.485 Base-Backbone interact. energy: -0.104 local terms energy: -276.005839 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1022.802220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.802220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.802220 (E_RNA) where: Base-Base interactions energy: -583.371 where: short stacking energy: -245.561 Base-Backbone interact. energy: -0.109 local terms energy: -259.322417 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: -180.000 (S_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: 277 Temperature: 1.000000 Total energy: -1009.818323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.818323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.618323 (E_RNA) where: Base-Base interactions energy: -573.180 where: short stacking energy: -238.355 Base-Backbone interact. energy: -1.547 local terms energy: -256.891068 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: -178.200 (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: 277 Temperature: 1.050000 Total energy: -992.942336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.942336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.942336 (E_RNA) where: Base-Base interactions energy: -574.106 where: short stacking energy: -245.858 Base-Backbone interact. energy: -1.438 local terms energy: -237.398081 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: -180.000 (S_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: 277 Temperature: 1.100000 Total energy: -985.506355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.506355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.506355 (E_RNA) where: Base-Base interactions energy: -568.903 where: short stacking energy: -236.735 Base-Backbone interact. energy: 0.579 local terms energy: -237.182452 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -180.000 (S_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: -943.892823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.892823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.692823 (E_RNA) where: Base-Base interactions energy: -531.218 where: short stacking energy: -207.921 Base-Backbone interact. energy: -1.986 local terms energy: -232.488701 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: -178.200 (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: 277 Temperature: 1.200000 Total energy: -967.301509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.301509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.901509 (E_RNA) where: Base-Base interactions energy: -575.380 where: short stacking energy: -219.066 Base-Backbone interact. energy: -0.935 local terms energy: -214.586380 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: -176.400 (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: 277 Temperature: 1.250000 Total energy: -917.454682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.454682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.254682 (E_RNA) where: Base-Base interactions energy: -506.008 where: short stacking energy: -209.882 Base-Backbone interact. energy: -0.970 local terms energy: -232.276984 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: -178.200 (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: 277 Temperature: 1.300000 Total energy: -871.694493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.694493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.094493 (E_RNA) where: Base-Base interactions energy: -497.522 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.411 local terms energy: -208.161696 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: -165.600 (S_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: 277 Temperature: 1.350000 Total energy: -863.603678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.603678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.803678 (E_RNA) where: Base-Base interactions energy: -500.111 where: short stacking energy: -185.536 Base-Backbone interact. energy: -1.214 local terms energy: -189.478456 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: -172.800 (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: -1044.063713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.063713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.263713 (E_RNA) where: Base-Base interactions energy: -596.727 where: short stacking energy: -258.765 Base-Backbone interact. energy: -0.117 local terms energy: -274.419418 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1020.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.627819 (E_RNA) where: Base-Base interactions energy: -587.072 where: short stacking energy: -243.538 Base-Backbone interact. energy: -1.434 local terms energy: -257.121593 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -174.600 (S_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: 278 Temperature: 1.000000 Total energy: -1017.018857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.018857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.018857 (E_RNA) where: Base-Base interactions energy: -566.876 where: short stacking energy: -241.062 Base-Backbone interact. energy: -1.281 local terms energy: -268.861659 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -999.873318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.873318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.673318 (E_RNA) where: Base-Base interactions energy: -571.395 where: short stacking energy: -238.707 Base-Backbone interact. energy: 0.278 local terms energy: -250.556291 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -178.200 (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: 278 Temperature: 1.100000 Total energy: -993.442268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.442268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.042268 (E_RNA) where: Base-Base interactions energy: -581.216 where: short stacking energy: -227.053 Base-Backbone interact. energy: -2.077 local terms energy: -233.749182 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: -176.400 (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: 278 Temperature: 1.150000 Total energy: -948.447924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.447924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.247924 (E_RNA) where: Base-Base interactions energy: -529.191 where: short stacking energy: -223.630 Base-Backbone interact. energy: -1.469 local terms energy: -239.587646 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: -178.200 (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: 278 Temperature: 1.200000 Total energy: -958.479613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.479613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.479613 (E_RNA) where: Base-Base interactions energy: -556.868 where: short stacking energy: -228.313 Base-Backbone interact. energy: -1.033 local terms energy: -229.578149 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: -171.000 (S_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: 278 Temperature: 1.250000 Total energy: -907.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.501834 (E_RNA) where: Base-Base interactions energy: -500.642 where: short stacking energy: -189.425 Base-Backbone interact. energy: 1.912 local terms energy: -230.772356 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -178.200 (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: 278 Temperature: 1.300000 Total energy: -892.099048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.099048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.899048 (E_RNA) where: Base-Base interactions energy: -503.513 where: short stacking energy: -198.717 Base-Backbone interact. energy: -0.900 local terms energy: -209.486036 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: -178.200 (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: 278 Temperature: 1.350000 Total energy: -879.228388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.228388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.228388 (E_RNA) where: Base-Base interactions energy: -511.195 where: short stacking energy: -212.085 Base-Backbone interact. energy: 2.919 local terms energy: -199.951971 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: -171.000 (S_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: -1038.401023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.401023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.401023 (E_RNA) where: Base-Base interactions energy: -596.857 where: short stacking energy: -252.100 Base-Backbone interact. energy: -0.485 local terms energy: -270.059472 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: -171.000 (S_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: 279 Temperature: 0.950000 Total energy: -1035.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.851775 (E_RNA) where: Base-Base interactions energy: -594.345 where: short stacking energy: -259.430 Base-Backbone interact. energy: 0.346 local terms energy: -261.852444 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -72.934 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1021.190355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.190355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.990355 (E_RNA) where: Base-Base interactions energy: -571.482 where: short stacking energy: -241.811 Base-Backbone interact. energy: -1.978 local terms energy: -269.531025 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: -178.200 (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: 279 Temperature: 1.050000 Total energy: -1001.277246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.277246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.077246 (E_RNA) where: Base-Base interactions energy: -576.590 where: short stacking energy: -243.334 Base-Backbone interact. energy: -0.136 local terms energy: -246.350590 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -66.352 Dist. restrs. and SS energy: -178.200 (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: 279 Temperature: 1.100000 Total energy: -968.460766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.460766 (E_RNA) where: Base-Base interactions energy: -555.206 where: short stacking energy: -226.804 Base-Backbone interact. energy: 1.985 local terms energy: -235.239031 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: -180.000 (S_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: 279 Temperature: 1.150000 Total energy: -977.172964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.172964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.972964 (E_RNA) where: Base-Base interactions energy: -568.934 where: short stacking energy: -222.362 Base-Backbone interact. energy: -0.692 local terms energy: -229.347045 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -65.072 Dist. restrs. and SS energy: -178.200 (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: 279 Temperature: 1.200000 Total energy: -941.414306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.414306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.814306 (E_RNA) where: Base-Base interactions energy: -545.859 where: short stacking energy: -234.996 Base-Backbone interact. energy: -0.581 local terms energy: -220.373933 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: -174.600 (S_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: 279 Temperature: 1.250000 Total energy: -934.450658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.450658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.650658 (E_RNA) where: Base-Base interactions energy: -541.472 where: short stacking energy: -218.266 Base-Backbone interact. energy: -2.951 local terms energy: -217.227603 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: -172.800 (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: 279 Temperature: 1.300000 Total energy: -889.088818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.088818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.488818 (E_RNA) where: Base-Base interactions energy: -511.035 where: short stacking energy: -197.537 Base-Backbone interact. energy: -2.117 local terms energy: -201.337012 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: -174.600 (S_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: 279 Temperature: 1.350000 Total energy: -903.761422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.761422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.961422 (E_RNA) where: Base-Base interactions energy: -509.567 where: short stacking energy: -212.648 Base-Backbone interact. energy: -0.719 local terms energy: -220.674889 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: -172.800 (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: 280 Temperature: 0.900000 Total energy: -1050.545895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.545895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.545895 (E_RNA) where: Base-Base interactions energy: -587.889 where: short stacking energy: -246.030 Base-Backbone interact. energy: -2.580 local terms energy: -280.076220 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -78.041 Dist. restrs. and SS energy: -180.000 (S_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: -1033.524514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.524514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.524514 (E_RNA) where: Base-Base interactions energy: -589.862 where: short stacking energy: -255.247 Base-Backbone interact. energy: -1.321 local terms energy: -262.341481 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1007.938522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.938522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.538522 (E_RNA) where: Base-Base interactions energy: -580.982 where: short stacking energy: -247.162 Base-Backbone interact. energy: -1.383 local terms energy: -249.173121 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: -176.400 (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: 280 Temperature: 1.050000 Total energy: -999.085609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.085609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.685609 (E_RNA) where: Base-Base interactions energy: -566.529 where: short stacking energy: -241.187 Base-Backbone interact. energy: 0.232 local terms energy: -256.389470 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: -176.400 (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: 280 Temperature: 1.100000 Total energy: -985.302566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.302566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.102566 (E_RNA) where: Base-Base interactions energy: -568.232 where: short stacking energy: -223.313 Base-Backbone interact. energy: -0.047 local terms energy: -238.823542 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: -178.200 (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: 280 Temperature: 1.150000 Total energy: -955.431588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.431588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.031588 (E_RNA) where: Base-Base interactions energy: -547.939 where: short stacking energy: -219.899 Base-Backbone interact. energy: -0.348 local terms energy: -230.743846 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: -176.400 (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: -940.356889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.356889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.756889 (E_RNA) where: Base-Base interactions energy: -530.296 where: short stacking energy: -212.512 Base-Backbone interact. energy: -0.879 local terms energy: -234.581795 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: -174.600 (S_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: 280 Temperature: 1.250000 Total energy: -921.875894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.875894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.675894 (E_RNA) where: Base-Base interactions energy: -519.282 where: short stacking energy: -199.557 Base-Backbone interact. energy: -1.719 local terms energy: -222.674738 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: -178.200 (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: 280 Temperature: 1.300000 Total energy: -905.168023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.168023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.568023 (E_RNA) where: Base-Base interactions energy: -519.595 where: short stacking energy: -215.899 Base-Backbone interact. energy: -0.738 local terms energy: -210.235297 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: -174.600 (S_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: -881.473612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.473612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.873612 (E_RNA) where: Base-Base interactions energy: -503.000 where: short stacking energy: -191.712 Base-Backbone interact. energy: -1.049 local terms energy: -202.825117 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: -174.600 (S_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: 281 Temperature: 0.900000 Total energy: -1060.455277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.455277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.255277 (E_RNA) where: Base-Base interactions energy: -608.538 where: short stacking energy: -241.908 Base-Backbone interact. energy: -2.977 local terms energy: -270.739644 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -178.200 (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: 281 Temperature: 0.950000 Total energy: -1012.232848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.232848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.032848 (E_RNA) where: Base-Base interactions energy: -575.330 where: short stacking energy: -241.700 Base-Backbone interact. energy: 0.344 local terms energy: -259.047003 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -55.858 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: -178.200 (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: 281 Temperature: 1.000000 Total energy: -1011.831720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.831720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.631720 (E_RNA) where: Base-Base interactions energy: -573.717 where: short stacking energy: -255.813 Base-Backbone interact. energy: -1.350 local terms energy: -258.564923 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: -178.200 (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: 281 Temperature: 1.050000 Total energy: -988.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.395684 (E_RNA) where: Base-Base interactions energy: -557.331 where: short stacking energy: -236.793 Base-Backbone interact. energy: -0.832 local terms energy: -250.232901 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -61.967 Dist. restrs. and SS energy: -180.000 (S_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: 281 Temperature: 1.100000 Total energy: -986.104332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.104332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.504332 (E_RNA) where: Base-Base interactions energy: -563.297 where: short stacking energy: -225.653 Base-Backbone interact. energy: -1.526 local terms energy: -246.681043 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -174.600 (S_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: 281 Temperature: 1.150000 Total energy: -958.623844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.623844 (E_RNA) where: Base-Base interactions energy: -555.263 where: short stacking energy: -234.940 Base-Backbone interact. energy: -2.126 local terms energy: -221.234961 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -937.188512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.188512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.588512 (E_RNA) where: Base-Base interactions energy: -520.174 where: short stacking energy: -217.453 Base-Backbone interact. energy: -0.316 local terms energy: -242.098453 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -921.355877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.355877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.755877 (E_RNA) where: Base-Base interactions energy: -523.383 where: short stacking energy: -212.783 Base-Backbone interact. energy: -1.066 local terms energy: -222.307387 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -904.332384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.332384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.132384 (E_RNA) where: Base-Base interactions energy: -507.226 where: short stacking energy: -206.047 Base-Backbone interact. energy: -0.299 local terms energy: -227.607225 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: -169.200 (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: -873.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.336085 (E_RNA) where: Base-Base interactions energy: -504.279 where: short stacking energy: -203.930 Base-Backbone interact. energy: -1.651 local terms energy: -194.406698 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: -172.800 (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: 282 Temperature: 0.900000 Total energy: -1039.217143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.217143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.217143 (E_RNA) where: Base-Base interactions energy: -603.758 where: short stacking energy: -255.431 Base-Backbone interact. energy: -1.915 local terms energy: -253.544203 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: -180.000 (S_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: 282 Temperature: 0.950000 Total energy: -1025.680090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.680090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.680090 (E_RNA) where: Base-Base interactions energy: -581.269 where: short stacking energy: -248.548 Base-Backbone interact. energy: 1.410 local terms energy: -265.820323 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: -180.000 (S_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: 282 Temperature: 1.000000 Total energy: -999.011246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.011246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.811246 (E_RNA) where: Base-Base interactions energy: -555.738 where: short stacking energy: -226.272 Base-Backbone interact. energy: -1.040 local terms energy: -264.033171 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: -178.200 (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: 282 Temperature: 1.050000 Total energy: -1004.075111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.075111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.075111 (E_RNA) where: Base-Base interactions energy: -559.536 where: short stacking energy: -237.882 Base-Backbone interact. energy: -0.423 local terms energy: -264.116124 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: -180.000 (S_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: 282 Temperature: 1.100000 Total energy: -965.284133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.284133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.084133 (E_RNA) where: Base-Base interactions energy: -533.185 where: short stacking energy: -226.810 Base-Backbone interact. energy: -0.164 local terms energy: -253.735049 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: -178.200 (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: 282 Temperature: 1.150000 Total energy: -966.736502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.736502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.536502 (E_RNA) where: Base-Base interactions energy: -547.194 where: short stacking energy: -223.925 Base-Backbone interact. energy: 0.851 local terms energy: -242.193610 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: -178.200 (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: 282 Temperature: 1.200000 Total energy: -950.459649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.459649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.459649 (E_RNA) where: Base-Base interactions energy: -533.240 where: short stacking energy: -229.266 Base-Backbone interact. energy: -1.271 local terms energy: -235.948460 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: -180.000 (S_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: 282 Temperature: 1.250000 Total energy: -925.333891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.333891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.533891 (E_RNA) where: Base-Base interactions energy: -548.675 where: short stacking energy: -228.674 Base-Backbone interact. energy: -0.037 local terms energy: -203.822390 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: -172.800 (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: 282 Temperature: 1.300000 Total energy: -914.141560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.141560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.141560 (E_RNA) where: Base-Base interactions energy: -529.658 where: short stacking energy: -217.521 Base-Backbone interact. energy: -0.883 local terms energy: -203.599923 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -883.600328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.600328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.600328 (E_RNA) where: Base-Base interactions energy: -507.688 where: short stacking energy: -202.432 Base-Backbone interact. energy: -0.386 local terms energy: -204.525967 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: -171.000 (S_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: 283 Temperature: 0.900000 Total energy: -1053.251520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.251520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.251520 (E_RNA) where: Base-Base interactions energy: -591.730 where: short stacking energy: -248.360 Base-Backbone interact. energy: -2.885 local terms energy: -278.635980 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: -180.000 (S_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: 283 Temperature: 0.950000 Total energy: -1034.191396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.191396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.991396 (E_RNA) where: Base-Base interactions energy: -592.491 where: short stacking energy: -262.650 Base-Backbone interact. energy: 1.263 local terms energy: -264.764000 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -178.200 (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: 283 Temperature: 1.000000 Total energy: -1012.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.842026 (E_RNA) where: Base-Base interactions energy: -576.865 where: short stacking energy: -235.952 Base-Backbone interact. energy: -1.322 local terms energy: -255.654963 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: -178.200 (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: 283 Temperature: 1.050000 Total energy: -1002.300038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.300038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.100038 (E_RNA) where: Base-Base interactions energy: -583.025 where: short stacking energy: -241.277 Base-Backbone interact. energy: -0.941 local terms energy: -240.134145 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: -178.200 (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: 283 Temperature: 1.100000 Total energy: -969.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.046397 (E_RNA) where: Base-Base interactions energy: -548.073 where: short stacking energy: -232.811 Base-Backbone interact. energy: -0.904 local terms energy: -242.068960 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -63.589 Dist. restrs. and SS energy: -178.200 (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: 283 Temperature: 1.150000 Total energy: -963.544150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.144150 (E_RNA) where: Base-Base interactions energy: -551.630 where: short stacking energy: -233.425 Base-Backbone interact. energy: -2.623 local terms energy: -232.890870 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: -176.400 (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: 283 Temperature: 1.200000 Total energy: -919.619999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.619999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.819999 (E_RNA) where: Base-Base interactions energy: -508.531 where: short stacking energy: -200.644 Base-Backbone interact. energy: 0.805 local terms energy: -239.093571 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: -172.800 (S_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: 283 Temperature: 1.250000 Total energy: -926.811143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.811143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.611143 (E_RNA) where: Base-Base interactions energy: -527.032 where: short stacking energy: -210.489 Base-Backbone interact. energy: -0.304 local terms energy: -230.275023 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: -169.200 (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: 283 Temperature: 1.300000 Total energy: -910.560238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.560238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.160238 (E_RNA) where: Base-Base interactions energy: -525.224 where: short stacking energy: -219.476 Base-Backbone interact. energy: 1.722 local terms energy: -210.657652 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: -176.400 (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: 283 Temperature: 1.350000 Total energy: -880.507347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.507347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.307347 (E_RNA) where: Base-Base interactions energy: -508.615 where: short stacking energy: -202.875 Base-Backbone interact. energy: 3.640 local terms energy: -206.332577 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: -169.200 (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: 284 Temperature: 0.900000 Total energy: -1046.587422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.587422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.187422 (E_RNA) where: Base-Base interactions energy: -593.169 where: short stacking energy: -250.055 Base-Backbone interact. energy: -0.533 local terms energy: -276.485977 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: -176.400 (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: 284 Temperature: 0.950000 Total energy: -1026.392530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.392530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.192530 (E_RNA) where: Base-Base interactions energy: -584.595 where: short stacking energy: -250.164 Base-Backbone interact. energy: -0.926 local terms energy: -262.671235 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: -178.200 (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: 284 Temperature: 1.000000 Total energy: -1019.326896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.326896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.926896 (E_RNA) where: Base-Base interactions energy: -583.366 where: short stacking energy: -252.000 Base-Backbone interact. energy: -0.248 local terms energy: -259.313146 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: -176.400 (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: 284 Temperature: 1.050000 Total energy: -980.614146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.614146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.414146 (E_RNA) where: Base-Base interactions energy: -576.044 where: short stacking energy: -233.749 Base-Backbone interact. energy: -1.505 local terms energy: -224.865829 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: -178.200 (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: 284 Temperature: 1.100000 Total energy: -971.574605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.574605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.374605 (E_RNA) where: Base-Base interactions energy: -538.479 where: short stacking energy: -217.440 Base-Backbone interact. energy: -0.784 local terms energy: -254.111026 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: -178.200 (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: 284 Temperature: 1.150000 Total energy: -959.715278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.515278 (E_RNA) where: Base-Base interactions energy: -546.716 where: short stacking energy: -235.396 Base-Backbone interact. energy: -1.552 local terms energy: -233.247663 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: -178.200 (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: 284 Temperature: 1.200000 Total energy: -955.618358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.618358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.018358 (E_RNA) where: Base-Base interactions energy: -540.044 where: short stacking energy: -220.422 Base-Backbone interact. energy: -0.556 local terms energy: -240.418884 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: -174.600 (S_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: 284 Temperature: 1.250000 Total energy: -895.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.325502 (E_RNA) where: Base-Base interactions energy: -508.376 where: short stacking energy: -197.330 Base-Backbone interact. energy: 0.870 local terms energy: -207.819254 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: -180.000 (S_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: 284 Temperature: 1.300000 Total energy: -884.108077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.108077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.908077 (E_RNA) where: Base-Base interactions energy: -489.969 where: short stacking energy: -197.125 Base-Backbone interact. energy: -1.492 local terms energy: -214.446636 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: -178.200 (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: 284 Temperature: 1.350000 Total energy: -903.769418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.769418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.969418 (E_RNA) where: Base-Base interactions energy: -526.429 where: short stacking energy: -207.804 Base-Backbone interact. energy: 1.094 local terms energy: -205.634405 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: -172.800 (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: 285 Temperature: 0.900000 Total energy: -1044.767706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.767706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.167706 (E_RNA) where: Base-Base interactions energy: -607.704 where: short stacking energy: -264.328 Base-Backbone interact. energy: -0.560 local terms energy: -261.903970 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: -174.600 (S_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: 285 Temperature: 0.950000 Total energy: -1047.152395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.152395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.152395 (E_RNA) where: Base-Base interactions energy: -596.858 where: short stacking energy: -261.563 Base-Backbone interact. energy: -0.681 local terms energy: -269.613157 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: -180.000 (S_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: -1009.847588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.847588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.647588 (E_RNA) where: Base-Base interactions energy: -568.201 where: short stacking energy: -240.418 Base-Backbone interact. energy: -2.777 local terms energy: -260.669986 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -68.342 Dist. restrs. and SS energy: -178.200 (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: 285 Temperature: 1.050000 Total energy: -982.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.643887 (E_RNA) where: Base-Base interactions energy: -551.632 where: short stacking energy: -236.268 Base-Backbone interact. energy: -0.568 local terms energy: -250.444341 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: -180.000 (S_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: 285 Temperature: 1.100000 Total energy: -964.719862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.719862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.319862 (E_RNA) where: Base-Base interactions energy: -552.350 where: short stacking energy: -221.264 Base-Backbone interact. energy: -0.874 local terms energy: -235.095676 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: -176.400 (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: 285 Temperature: 1.150000 Total energy: -959.092342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.092342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.092342 (E_RNA) where: Base-Base interactions energy: -567.336 where: short stacking energy: -236.700 Base-Backbone interact. energy: -0.653 local terms energy: -220.103585 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: -171.000 (S_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: 285 Temperature: 1.200000 Total energy: -952.553612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.553612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.153612 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -215.903 Base-Backbone interact. energy: -1.075 local terms energy: -235.315076 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: -176.400 (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: 285 Temperature: 1.250000 Total energy: -919.167796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.167796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.167796 (E_RNA) where: Base-Base interactions energy: -503.917 where: short stacking energy: -196.858 Base-Backbone interact. energy: 0.338 local terms energy: -235.588673 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: -180.000 (S_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: 285 Temperature: 1.300000 Total energy: -912.513590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.513590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.513590 (E_RNA) where: Base-Base interactions energy: -516.386 where: short stacking energy: -206.475 Base-Backbone interact. energy: -1.027 local terms energy: -215.100054 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: -180.000 (S_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: 285 Temperature: 1.350000 Total energy: -896.867968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.867968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.267968 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -201.333 Base-Backbone interact. energy: -1.488 local terms energy: -223.497388 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: -174.600 (S_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: 286 Temperature: 0.900000 Total energy: -1048.316072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.316072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.116072 (E_RNA) where: Base-Base interactions energy: -618.719 where: short stacking energy: -253.584 Base-Backbone interact. energy: -2.755 local terms energy: -248.641343 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: -178.200 (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: 286 Temperature: 0.950000 Total energy: -1035.780843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.780843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.780843 (E_RNA) where: Base-Base interactions energy: -593.848 where: short stacking energy: -249.436 Base-Backbone interact. energy: -1.040 local terms energy: -260.893337 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: -180.000 (S_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: 286 Temperature: 1.000000 Total energy: -1013.722936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.722936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.122936 (E_RNA) where: Base-Base interactions energy: -578.239 where: short stacking energy: -243.614 Base-Backbone interact. energy: -1.468 local terms energy: -259.415644 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: -174.600 (S_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: 286 Temperature: 1.050000 Total energy: -998.810726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.810726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.410726 (E_RNA) where: Base-Base interactions energy: -575.913 where: short stacking energy: -251.333 Base-Backbone interact. energy: -1.092 local terms energy: -245.405765 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: -176.400 (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: 286 Temperature: 1.100000 Total energy: -966.816317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.816317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.616317 (E_RNA) where: Base-Base interactions energy: -539.288 where: short stacking energy: -222.221 Base-Backbone interact. energy: 4.749 local terms energy: -254.076515 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: -178.200 (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: 286 Temperature: 1.150000 Total energy: -957.688674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.688674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.488674 (E_RNA) where: Base-Base interactions energy: -540.394 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.204 local terms energy: -238.890727 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: -178.200 (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: 286 Temperature: 1.200000 Total energy: -943.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.125097 (E_RNA) where: Base-Base interactions energy: -531.498 where: short stacking energy: -215.211 Base-Backbone interact. energy: -0.958 local terms energy: -230.668577 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -180.000 (S_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: 286 Temperature: 1.250000 Total energy: -901.318092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.318092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.518092 (E_RNA) where: Base-Base interactions energy: -519.886 where: short stacking energy: -203.480 Base-Backbone interact. energy: -1.481 local terms energy: -207.151739 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: -172.800 (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: 286 Temperature: 1.300000 Total energy: -891.097987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.097987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.497987 (E_RNA) where: Base-Base interactions energy: -498.444 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.841 local terms energy: -217.212622 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: -174.600 (S_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: 286 Temperature: 1.350000 Total energy: -894.768674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.768674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.768674 (E_RNA) where: Base-Base interactions energy: -512.940 where: short stacking energy: -197.309 Base-Backbone interact. energy: -0.937 local terms energy: -209.891190 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -171.000 (S_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: 287 Temperature: 0.900000 Total energy: -1051.873175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.873175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.873175 (E_RNA) where: Base-Base interactions energy: -614.561 where: short stacking energy: -256.234 Base-Backbone interact. energy: -2.330 local terms energy: -254.982332 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: -180.000 (S_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: 287 Temperature: 0.950000 Total energy: -1021.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.935204 (E_RNA) where: Base-Base interactions energy: -574.061 where: short stacking energy: -242.949 Base-Backbone interact. energy: -0.503 local terms energy: -270.370557 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: -176.400 (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: 287 Temperature: 1.000000 Total energy: -1010.788864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.788864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.388864 (E_RNA) where: Base-Base interactions energy: -581.162 where: short stacking energy: -245.945 Base-Backbone interact. energy: -0.430 local terms energy: -252.797307 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: -176.400 (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: 287 Temperature: 1.050000 Total energy: -982.700919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.700919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.300919 (E_RNA) where: Base-Base interactions energy: -561.231 where: short stacking energy: -242.001 Base-Backbone interact. energy: -0.031 local terms energy: -245.038354 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -176.400 (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: 287 Temperature: 1.100000 Total energy: -989.876229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.876229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.876229 (E_RNA) where: Base-Base interactions energy: -565.484 where: short stacking energy: -242.059 Base-Backbone interact. energy: -0.185 local terms energy: -244.207600 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: -180.000 (S_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: 287 Temperature: 1.150000 Total energy: -945.801630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.801630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.201630 (E_RNA) where: Base-Base interactions energy: -551.552 where: short stacking energy: -224.749 Base-Backbone interact. energy: -0.981 local terms energy: -218.668451 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: -174.600 (S_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: 287 Temperature: 1.200000 Total energy: -935.269594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.269594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.269594 (E_RNA) where: Base-Base interactions energy: -532.007 where: short stacking energy: -216.652 Base-Backbone interact. energy: -0.509 local terms energy: -222.753890 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -918.694203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.694203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.494203 (E_RNA) where: Base-Base interactions energy: -505.328 where: short stacking energy: -200.363 Base-Backbone interact. energy: -0.938 local terms energy: -234.227888 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: -178.200 (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: 287 Temperature: 1.300000 Total energy: -923.427044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.427044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.627044 (E_RNA) where: Base-Base interactions energy: -517.895 where: short stacking energy: -217.987 Base-Backbone interact. energy: -1.408 local terms energy: -231.323887 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: -172.800 (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: 287 Temperature: 1.350000 Total energy: -890.850556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.850556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.450556 (E_RNA) where: Base-Base interactions energy: -518.784 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.456 local terms energy: -204.210775 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: -167.400 (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: 288 Temperature: 0.900000 Total energy: -1072.127214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.127214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.127214 (E_RNA) where: Base-Base interactions energy: -619.341 where: short stacking energy: -262.575 Base-Backbone interact. energy: -2.046 local terms energy: -270.740040 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: -180.000 (S_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: 288 Temperature: 0.950000 Total energy: -1016.503982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.503982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.503982 (E_RNA) where: Base-Base interactions energy: -573.929 where: short stacking energy: -236.339 Base-Backbone interact. energy: -2.589 local terms energy: -259.986082 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: -180.000 (S_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: 288 Temperature: 1.000000 Total energy: -1012.374743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.374743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.974743 (E_RNA) where: Base-Base interactions energy: -578.868 where: short stacking energy: -254.234 Base-Backbone interact. energy: 0.088 local terms energy: -257.194732 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: -176.400 (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: 288 Temperature: 1.050000 Total energy: -990.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.812047 (E_RNA) where: Base-Base interactions energy: -558.734 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.295 local terms energy: -251.783570 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -65.239 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -957.666358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.666358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.466358 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -218.225 Base-Backbone interact. energy: 2.200 local terms energy: -232.935619 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: -178.200 (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: 288 Temperature: 1.150000 Total energy: -959.642763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.642763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.442763 (E_RNA) where: Base-Base interactions energy: -531.045 where: short stacking energy: -210.500 Base-Backbone interact. energy: -1.964 local terms energy: -248.433888 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: -178.200 (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: 288 Temperature: 1.200000 Total energy: -963.528289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.528289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.528289 (E_RNA) where: Base-Base interactions energy: -560.958 where: short stacking energy: -233.363 Base-Backbone interact. energy: -0.507 local terms energy: -222.062772 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -903.596564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.196564 (E_RNA) where: Base-Base interactions energy: -514.924 where: short stacking energy: -215.750 Base-Backbone interact. energy: -0.668 local terms energy: -211.605276 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -176.400 (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: 288 Temperature: 1.300000 Total energy: -890.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.137824 (E_RNA) where: Base-Base interactions energy: -507.170 where: short stacking energy: -204.240 Base-Backbone interact. energy: 3.123 local terms energy: -215.090793 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: -171.000 (S_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: 288 Temperature: 1.350000 Total energy: -896.773390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.373390 (E_RNA) where: Base-Base interactions energy: -497.679 where: short stacking energy: -205.170 Base-Backbone interact. energy: -0.090 local terms energy: -222.604523 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: -176.400 (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: 289 Temperature: 0.900000 Total energy: -1050.327253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.327253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.727253 (E_RNA) where: Base-Base interactions energy: -613.706 where: short stacking energy: -252.323 Base-Backbone interact. energy: -0.458 local terms energy: -261.563596 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: -174.600 (S_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: 289 Temperature: 0.950000 Total energy: -1034.854876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.854876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.854876 (E_RNA) where: Base-Base interactions energy: -590.102 where: short stacking energy: -230.346 Base-Backbone interact. energy: -2.023 local terms energy: -262.729733 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: -180.000 (S_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: 289 Temperature: 1.000000 Total energy: -1008.645130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.645130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.445130 (E_RNA) where: Base-Base interactions energy: -580.542 where: short stacking energy: -244.942 Base-Backbone interact. energy: -2.123 local terms energy: -247.779880 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: -178.200 (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: 289 Temperature: 1.050000 Total energy: -984.460451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.460451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.460451 (E_RNA) where: Base-Base interactions energy: -560.477 where: short stacking energy: -235.465 Base-Backbone interact. energy: -2.295 local terms energy: -241.688911 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -987.005624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.005624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.405624 (E_RNA) where: Base-Base interactions energy: -559.846 where: short stacking energy: -222.758 Base-Backbone interact. energy: -0.971 local terms energy: -251.589132 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: -174.600 (S_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: 289 Temperature: 1.150000 Total energy: -970.502783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.502783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.302783 (E_RNA) where: Base-Base interactions energy: -566.328 where: short stacking energy: -228.657 Base-Backbone interact. energy: -1.432 local terms energy: -224.543332 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: -178.200 (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: 289 Temperature: 1.200000 Total energy: -941.017699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.017699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.617699 (E_RNA) where: Base-Base interactions energy: -542.926 where: short stacking energy: -220.233 Base-Backbone interact. energy: 2.071 local terms energy: -232.762146 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: -167.400 (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: 289 Temperature: 1.250000 Total energy: -918.041495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.041495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.441495 (E_RNA) where: Base-Base interactions energy: -515.805 where: short stacking energy: -205.279 Base-Backbone interact. energy: -2.480 local terms energy: -225.156790 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: -174.600 (S_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: 289 Temperature: 1.300000 Total energy: -902.257994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.257994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.457994 (E_RNA) where: Base-Base interactions energy: -507.365 where: short stacking energy: -218.036 Base-Backbone interact. energy: -0.359 local terms energy: -221.733950 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: -172.800 (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: 289 Temperature: 1.350000 Total energy: -890.040440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.040440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.640440 (E_RNA) where: Base-Base interactions energy: -506.066 where: short stacking energy: -209.462 Base-Backbone interact. energy: 2.144 local terms energy: -218.718211 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: -167.400 (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: 290 Temperature: 0.900000 Total energy: -1033.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.559445 (E_RNA) where: Base-Base interactions energy: -585.273 where: short stacking energy: -247.304 Base-Backbone interact. energy: -1.600 local terms energy: -266.686553 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: -180.000 (S_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: 290 Temperature: 0.950000 Total energy: -1024.743642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.743642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.143642 (E_RNA) where: Base-Base interactions energy: -599.935 where: short stacking energy: -235.743 Base-Backbone interact. energy: -2.473 local terms energy: -247.736101 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -174.600 (S_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: 290 Temperature: 1.000000 Total energy: -1010.898534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.898534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.698534 (E_RNA) where: Base-Base interactions energy: -571.880 where: short stacking energy: -245.950 Base-Backbone interact. energy: -0.838 local terms energy: -259.981172 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: -178.200 (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: 290 Temperature: 1.050000 Total energy: -979.679256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.679256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.479256 (E_RNA) where: Base-Base interactions energy: -541.643 where: short stacking energy: -235.470 Base-Backbone interact. energy: -0.587 local terms energy: -259.248857 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: -178.200 (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: 290 Temperature: 1.100000 Total energy: -984.044045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.044045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.444045 (E_RNA) where: Base-Base interactions energy: -567.731 where: short stacking energy: -243.335 Base-Backbone interact. energy: 0.751 local terms energy: -242.463557 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -968.617830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.617830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.417830 (E_RNA) where: Base-Base interactions energy: -556.164 where: short stacking energy: -223.638 Base-Backbone interact. energy: -0.934 local terms energy: -233.320281 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -178.200 (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: 290 Temperature: 1.200000 Total energy: -926.726925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.726925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.526925 (E_RNA) where: Base-Base interactions energy: -525.456 where: short stacking energy: -209.003 Base-Backbone interact. energy: 1.148 local terms energy: -233.219359 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: -169.200 (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: 290 Temperature: 1.250000 Total energy: -906.969007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.969007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.969007 (E_RNA) where: Base-Base interactions energy: -531.529 where: short stacking energy: -219.728 Base-Backbone interact. energy: 0.879 local terms energy: -205.318807 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: -171.000 (S_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: 290 Temperature: 1.300000 Total energy: -897.726234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.726234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.326234 (E_RNA) where: Base-Base interactions energy: -500.166 where: short stacking energy: -199.054 Base-Backbone interact. energy: 0.292 local terms energy: -221.452909 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: -176.400 (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: 290 Temperature: 1.350000 Total energy: -876.625860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.625860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.025860 (E_RNA) where: Base-Base interactions energy: -488.884 where: short stacking energy: -187.459 Base-Backbone interact. energy: 0.281 local terms energy: -213.422701 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: -174.600 (S_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: 291 Temperature: 0.900000 Total energy: -1043.326461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.326461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.126461 (E_RNA) where: Base-Base interactions energy: -581.131 where: short stacking energy: -250.648 Base-Backbone interact. energy: -0.863 local terms energy: -283.131867 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: -178.200 (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: 291 Temperature: 0.950000 Total energy: -1015.952577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.952577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.952577 (E_RNA) where: Base-Base interactions energy: -570.186 where: short stacking energy: -237.682 Base-Backbone interact. energy: 0.772 local terms energy: -266.538998 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: -180.000 (S_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: 291 Temperature: 1.000000 Total energy: -1028.942416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.942416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.942416 (E_RNA) where: Base-Base interactions energy: -576.318 where: short stacking energy: -257.210 Base-Backbone interact. energy: -0.121 local terms energy: -272.504106 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -77.750 Dist. restrs. and SS energy: -180.000 (S_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: 291 Temperature: 1.050000 Total energy: -994.306774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.906774 (E_RNA) where: Base-Base interactions energy: -575.319 where: short stacking energy: -244.574 Base-Backbone interact. energy: -1.561 local terms energy: -241.026334 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: -176.400 (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: 291 Temperature: 1.100000 Total energy: -972.313964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.313964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.913964 (E_RNA) where: Base-Base interactions energy: -561.198 where: short stacking energy: -227.431 Base-Backbone interact. energy: 3.959 local terms energy: -238.675230 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: -176.400 (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: 291 Temperature: 1.150000 Total energy: -971.219440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.219440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.819440 (E_RNA) where: Base-Base interactions energy: -548.169 where: short stacking energy: -237.624 Base-Backbone interact. energy: -1.259 local terms energy: -245.392067 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -56.283 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: -176.400 (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: 291 Temperature: 1.200000 Total energy: -926.264629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.264629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.264629 (E_RNA) where: Base-Base interactions energy: -536.011 where: short stacking energy: -216.697 Base-Backbone interact. energy: -1.147 local terms energy: -218.106838 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -919.253638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.253638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.653638 (E_RNA) where: Base-Base interactions energy: -531.880 where: short stacking energy: -208.585 Base-Backbone interact. energy: -0.927 local terms energy: -211.846642 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: -174.600 (S_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: 291 Temperature: 1.300000 Total energy: -911.688835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.688835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.088835 (E_RNA) where: Base-Base interactions energy: -517.823 where: short stacking energy: -215.317 Base-Backbone interact. energy: 1.933 local terms energy: -221.199061 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: -174.600 (S_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: 291 Temperature: 1.350000 Total energy: -869.004746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.004746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.204746 (E_RNA) where: Base-Base interactions energy: -492.483 where: short stacking energy: -203.904 Base-Backbone interact. energy: -0.843 local terms energy: -202.878633 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: -172.800 (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: 292 Temperature: 0.900000 Total energy: -1052.133790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.133790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.733790 (E_RNA) where: Base-Base interactions energy: -590.317 where: short stacking energy: -247.129 Base-Backbone interact. energy: -0.242 local terms energy: -285.174688 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -176.400 (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: 292 Temperature: 0.950000 Total energy: -1027.606566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.606566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.206566 (E_RNA) where: Base-Base interactions energy: -579.129 where: short stacking energy: -247.721 Base-Backbone interact. energy: -0.000 local terms energy: -272.077212 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1010.595508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.595508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.595508 (E_RNA) where: Base-Base interactions energy: -573.353 where: short stacking energy: -245.187 Base-Backbone interact. energy: -0.035 local terms energy: -257.207872 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1014.674903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.674903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.474903 (E_RNA) where: Base-Base interactions energy: -588.846 where: short stacking energy: -249.385 Base-Backbone interact. energy: -2.047 local terms energy: -245.581759 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: -178.200 (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: 292 Temperature: 1.100000 Total energy: -967.715190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.715190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.315190 (E_RNA) where: Base-Base interactions energy: -542.487 where: short stacking energy: -233.636 Base-Backbone interact. energy: -3.358 local terms energy: -245.470934 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: -176.400 (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: 292 Temperature: 1.150000 Total energy: -965.709242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.709242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.309242 (E_RNA) where: Base-Base interactions energy: -556.580 where: short stacking energy: -219.774 Base-Backbone interact. energy: 0.100 local terms energy: -232.829277 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: -176.400 (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: 292 Temperature: 1.200000 Total energy: -936.334342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.334342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.134342 (E_RNA) where: Base-Base interactions energy: -538.472 where: short stacking energy: -220.823 Base-Backbone interact. energy: -1.733 local terms energy: -217.929553 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: -178.200 (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: 292 Temperature: 1.250000 Total energy: -917.712569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.712569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.512569 (E_RNA) where: Base-Base interactions energy: -525.335 where: short stacking energy: -217.809 Base-Backbone interact. energy: -0.722 local terms energy: -213.455010 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: -178.200 (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: 292 Temperature: 1.300000 Total energy: -902.037335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.037335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.437335 (E_RNA) where: Base-Base interactions energy: -513.180 where: short stacking energy: -206.497 Base-Backbone interact. energy: 1.339 local terms energy: -215.597003 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: -174.600 (S_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: 292 Temperature: 1.350000 Total energy: -899.487890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.487890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.087890 (E_RNA) where: Base-Base interactions energy: -493.607 where: short stacking energy: -195.010 Base-Backbone interact. energy: 1.393 local terms energy: -230.873971 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: -176.400 (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: 293 Temperature: 0.900000 Total energy: -1056.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.497716 (E_RNA) where: Base-Base interactions energy: -616.041 where: short stacking energy: -264.519 Base-Backbone interact. energy: 1.577 local terms energy: -262.033245 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: -180.000 (S_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: 293 Temperature: 0.950000 Total energy: -1018.715395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.715395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.515395 (E_RNA) where: Base-Base interactions energy: -566.703 where: short stacking energy: -246.958 Base-Backbone interact. energy: -1.720 local terms energy: -272.093049 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: -178.200 (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: 293 Temperature: 1.000000 Total energy: -1007.820151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.820151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.420151 (E_RNA) where: Base-Base interactions energy: -568.468 where: short stacking energy: -237.926 Base-Backbone interact. energy: -1.330 local terms energy: -261.621419 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: -176.400 (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: 293 Temperature: 1.050000 Total energy: -985.039790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.039790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.839790 (E_RNA) where: Base-Base interactions energy: -559.916 where: short stacking energy: -233.426 Base-Backbone interact. energy: -1.668 local terms energy: -245.255836 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: -178.200 (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: 293 Temperature: 1.100000 Total energy: -983.706233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.706233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.506233 (E_RNA) where: Base-Base interactions energy: -552.889 where: short stacking energy: -233.920 Base-Backbone interact. energy: -0.249 local terms energy: -252.367735 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: -178.200 (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: 293 Temperature: 1.150000 Total energy: -981.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.328350 (E_RNA) where: Base-Base interactions energy: -561.839 where: short stacking energy: -237.355 Base-Backbone interact. energy: -1.266 local terms energy: -240.223694 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: -178.200 (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: 293 Temperature: 1.200000 Total energy: -943.122778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.122778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.922778 (E_RNA) where: Base-Base interactions energy: -521.488 where: short stacking energy: -208.912 Base-Backbone interact. energy: -1.462 local terms energy: -241.973336 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -178.200 (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: 293 Temperature: 1.250000 Total energy: -931.470826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.470826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.270826 (E_RNA) where: Base-Base interactions energy: -531.639 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.243 local terms energy: -221.388655 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: -178.200 (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: 293 Temperature: 1.300000 Total energy: -911.656407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.656407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.256407 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -200.651 Base-Backbone interact. energy: -0.048 local terms energy: -217.769524 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: -176.400 (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: 293 Temperature: 1.350000 Total energy: -885.752458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.752458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.752458 (E_RNA) where: Base-Base interactions energy: -506.417 where: short stacking energy: -206.883 Base-Backbone interact. energy: 1.712 local terms energy: -210.047122 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: -171.000 (S_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: 294 Temperature: 0.900000 Total energy: -1056.912749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.912749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.912749 (E_RNA) where: Base-Base interactions energy: -611.954 where: short stacking energy: -253.029 Base-Backbone interact. energy: -2.337 local terms energy: -262.622271 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: -180.000 (S_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: 294 Temperature: 0.950000 Total energy: -1028.003474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.003474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.603474 (E_RNA) where: Base-Base interactions energy: -579.746 where: short stacking energy: -253.978 Base-Backbone interact. energy: -1.075 local terms energy: -270.783094 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -74.214 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1006.975111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.975111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.775111 (E_RNA) where: Base-Base interactions energy: -579.358 where: short stacking energy: -252.740 Base-Backbone interact. energy: 1.131 local terms energy: -250.548386 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: -178.200 (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: 294 Temperature: 1.050000 Total energy: -993.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.427653 (E_RNA) where: Base-Base interactions energy: -562.186 where: short stacking energy: -229.126 Base-Backbone interact. energy: -0.370 local terms energy: -250.871930 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -969.147217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.147217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.747217 (E_RNA) where: Base-Base interactions energy: -550.128 where: short stacking energy: -222.932 Base-Backbone interact. energy: -1.030 local terms energy: -241.588451 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: -176.400 (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: 294 Temperature: 1.150000 Total energy: -962.392009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.392009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.392009 (E_RNA) where: Base-Base interactions energy: -545.608 where: short stacking energy: -220.585 Base-Backbone interact. energy: -0.801 local terms energy: -235.982207 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -946.486883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.486883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.686883 (E_RNA) where: Base-Base interactions energy: -533.610 where: short stacking energy: -219.149 Base-Backbone interact. energy: -0.314 local terms energy: -239.763548 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: -172.800 (S_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: 294 Temperature: 1.250000 Total energy: -916.158328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.158328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.958328 (E_RNA) where: Base-Base interactions energy: -503.510 where: short stacking energy: -211.858 Base-Backbone interact. energy: -1.872 local terms energy: -232.576199 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: -178.200 (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: 294 Temperature: 1.300000 Total energy: -900.804323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.604323 (E_RNA) where: Base-Base interactions energy: -516.824 where: short stacking energy: -208.637 Base-Backbone interact. energy: -0.929 local terms energy: -204.851954 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: -178.200 (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: 294 Temperature: 1.350000 Total energy: -870.458141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.458141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.458141 (E_RNA) where: Base-Base interactions energy: -489.131 where: short stacking energy: -190.685 Base-Backbone interact. energy: -0.045 local terms energy: -210.281531 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: -171.000 (S_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: 295 Temperature: 0.900000 Total energy: -1050.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.376750 (E_RNA) where: Base-Base interactions energy: -594.558 where: short stacking energy: -257.467 Base-Backbone interact. energy: -1.713 local terms energy: -274.105045 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: -180.000 (S_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: -1029.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.879136 (E_RNA) where: Base-Base interactions energy: -580.908 where: short stacking energy: -234.612 Base-Backbone interact. energy: -2.006 local terms energy: -266.964543 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: -180.000 (S_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: 295 Temperature: 1.000000 Total energy: -1021.653556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.653556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.253556 (E_RNA) where: Base-Base interactions energy: -591.130 where: short stacking energy: -254.361 Base-Backbone interact. energy: -0.333 local terms energy: -253.790799 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: -176.400 (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: 295 Temperature: 1.050000 Total energy: -987.602877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.602877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.402877 (E_RNA) where: Base-Base interactions energy: -563.404 where: short stacking energy: -240.346 Base-Backbone interact. energy: 0.200 local terms energy: -246.198463 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: -178.200 (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: 295 Temperature: 1.100000 Total energy: -981.307569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.307569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.107569 (E_RNA) where: Base-Base interactions energy: -556.199 where: short stacking energy: -235.937 Base-Backbone interact. energy: -0.722 local terms energy: -246.187041 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: -178.200 (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: 295 Temperature: 1.150000 Total energy: -958.743675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.743675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.143675 (E_RNA) where: Base-Base interactions energy: -561.491 where: short stacking energy: -221.628 Base-Backbone interact. energy: -0.250 local terms energy: -222.403045 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -935.798148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.798148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.798148 (E_RNA) where: Base-Base interactions energy: -516.294 where: short stacking energy: -205.438 Base-Backbone interact. energy: 0.244 local terms energy: -239.748397 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: -180.000 (S_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: 295 Temperature: 1.250000 Total energy: -917.485622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.285622 (E_RNA) where: Base-Base interactions energy: -506.902 where: short stacking energy: -201.722 Base-Backbone interact. energy: -1.761 local terms energy: -230.622680 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: -178.200 (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: 295 Temperature: 1.300000 Total energy: -908.107290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.107290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.707290 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -201.492 Base-Backbone interact. energy: -0.572 local terms energy: -213.696459 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: -176.400 (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: 295 Temperature: 1.350000 Total energy: -857.090955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.090955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.890955 (E_RNA) where: Base-Base interactions energy: -475.402 where: short stacking energy: -197.503 Base-Backbone interact. energy: -0.234 local terms energy: -212.255762 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: -169.200 (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: 296 Temperature: 0.900000 Total energy: -1054.337443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.337443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.337443 (E_RNA) where: Base-Base interactions energy: -593.212 where: short stacking energy: -248.081 Base-Backbone interact. energy: -0.625 local terms energy: -280.499992 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: -180.000 (S_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: 296 Temperature: 0.950000 Total energy: -1027.588169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.588169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.188169 (E_RNA) where: Base-Base interactions energy: -588.702 where: short stacking energy: -248.280 Base-Backbone interact. energy: -1.716 local terms energy: -260.769636 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -70.503 Dist. restrs. and SS energy: -176.400 (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: 296 Temperature: 1.000000 Total energy: -989.585643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.585643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.585643 (E_RNA) where: Base-Base interactions energy: -554.782 where: short stacking energy: -227.815 Base-Backbone interact. energy: -0.785 local terms energy: -254.018431 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -984.060225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.060225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.860225 (E_RNA) where: Base-Base interactions energy: -556.778 where: short stacking energy: -233.499 Base-Backbone interact. energy: -1.390 local terms energy: -247.692489 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: -178.200 (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: 296 Temperature: 1.100000 Total energy: -973.082013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.082013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.882013 (E_RNA) where: Base-Base interactions energy: -556.402 where: short stacking energy: -235.801 Base-Backbone interact. energy: 0.044 local terms energy: -238.524128 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: -178.200 (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: 296 Temperature: 1.150000 Total energy: -947.730554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.730554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.930554 (E_RNA) where: Base-Base interactions energy: -541.302 where: short stacking energy: -208.337 Base-Backbone interact. energy: 0.087 local terms energy: -233.715805 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: -172.800 (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: 296 Temperature: 1.200000 Total energy: -943.373524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.373524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.173524 (E_RNA) where: Base-Base interactions energy: -534.413 where: short stacking energy: -212.825 Base-Backbone interact. energy: -0.521 local terms energy: -239.239371 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: -169.200 (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: 296 Temperature: 1.250000 Total energy: -918.130348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.130348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.930348 (E_RNA) where: Base-Base interactions energy: -516.328 where: short stacking energy: -214.596 Base-Backbone interact. energy: -1.229 local terms energy: -222.373502 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: -178.200 (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: 296 Temperature: 1.300000 Total energy: -902.505788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.505788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.305788 (E_RNA) where: Base-Base interactions energy: -514.931 where: short stacking energy: -216.068 Base-Backbone interact. energy: 1.681 local terms energy: -220.056026 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: -169.200 (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: 296 Temperature: 1.350000 Total energy: -855.717694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.717694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.517694 (E_RNA) where: Base-Base interactions energy: -477.210 where: short stacking energy: -194.359 Base-Backbone interact. energy: 0.701 local terms energy: -210.008758 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: -169.200 (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: 297 Temperature: 0.900000 Total energy: -1040.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.901172 (E_RNA) where: Base-Base interactions energy: -598.730 where: short stacking energy: -246.933 Base-Backbone interact. energy: 0.791 local terms energy: -263.962800 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: -178.200 (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: 297 Temperature: 0.950000 Total energy: -1024.401734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.401734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.001734 (E_RNA) where: Base-Base interactions energy: -573.552 where: short stacking energy: -242.381 Base-Backbone interact. energy: -0.037 local terms energy: -274.412386 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -74.271 Dist. restrs. and SS energy: -176.400 (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: 297 Temperature: 1.000000 Total energy: -992.510890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.510890 (E_RNA) where: Base-Base interactions energy: -569.965 where: short stacking energy: -244.924 Base-Backbone interact. energy: -1.472 local terms energy: -250.074001 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1000.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.821857 (E_RNA) where: Base-Base interactions energy: -573.659 where: short stacking energy: -231.311 Base-Backbone interact. energy: 0.330 local terms energy: -248.492435 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: -178.200 (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: 297 Temperature: 1.100000 Total energy: -999.351204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.351204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.351204 (E_RNA) where: Base-Base interactions energy: -582.757 where: short stacking energy: -234.380 Base-Backbone interact. energy: -0.366 local terms energy: -236.227715 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -951.844558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.844558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.444558 (E_RNA) where: Base-Base interactions energy: -545.368 where: short stacking energy: -226.481 Base-Backbone interact. energy: 0.002 local terms energy: -230.077755 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: -176.400 (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: 297 Temperature: 1.200000 Total energy: -950.642745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.642745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.442745 (E_RNA) where: Base-Base interactions energy: -548.965 where: short stacking energy: -222.895 Base-Backbone interact. energy: 0.398 local terms energy: -223.876085 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: -178.200 (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: 297 Temperature: 1.250000 Total energy: -909.703183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.703183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.503183 (E_RNA) where: Base-Base interactions energy: -519.531 where: short stacking energy: -207.423 Base-Backbone interact. energy: -0.362 local terms energy: -211.610697 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: -178.200 (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: 297 Temperature: 1.300000 Total energy: -911.141720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.141720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.741720 (E_RNA) where: Base-Base interactions energy: -511.512 where: short stacking energy: -206.824 Base-Backbone interact. energy: -2.393 local terms energy: -220.836969 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: -176.400 (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: 297 Temperature: 1.350000 Total energy: -852.000860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.000860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.800860 (E_RNA) where: Base-Base interactions energy: -488.924 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.204 local terms energy: -184.672708 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: -178.200 (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: 298 Temperature: 0.900000 Total energy: -1038.885011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.885011 (E_RNA) where: Base-Base interactions energy: -581.886 where: short stacking energy: -253.192 Base-Backbone interact. energy: -2.496 local terms energy: -274.503008 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: -180.000 (S_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: -1024.482260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.482260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.082260 (E_RNA) where: Base-Base interactions energy: -590.201 where: short stacking energy: -247.699 Base-Backbone interact. energy: -0.507 local terms energy: -257.374724 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: -176.400 (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: 298 Temperature: 1.000000 Total energy: -1004.435735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.435735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.435735 (E_RNA) where: Base-Base interactions energy: -571.281 where: short stacking energy: -243.926 Base-Backbone interact. energy: -2.114 local terms energy: -251.041036 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -992.303592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.303592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.703592 (E_RNA) where: Base-Base interactions energy: -572.072 where: short stacking energy: -236.051 Base-Backbone interact. energy: -1.722 local terms energy: -243.909189 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: -174.600 (S_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: 298 Temperature: 1.100000 Total energy: -975.066249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.066249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.866249 (E_RNA) where: Base-Base interactions energy: -537.049 where: short stacking energy: -220.995 Base-Backbone interact. energy: -0.864 local terms energy: -258.952962 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: -178.200 (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: 298 Temperature: 1.150000 Total energy: -952.011328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.011328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.011328 (E_RNA) where: Base-Base interactions energy: -541.310 where: short stacking energy: -222.967 Base-Backbone interact. energy: 0.965 local terms energy: -231.666533 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -943.101649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.101649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.701649 (E_RNA) where: Base-Base interactions energy: -530.571 where: short stacking energy: -202.804 Base-Backbone interact. energy: -0.487 local terms energy: -235.643197 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: -176.400 (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: 298 Temperature: 1.250000 Total energy: -926.599185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.599185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.599185 (E_RNA) where: Base-Base interactions energy: -530.278 where: short stacking energy: -222.912 Base-Backbone interact. energy: -0.535 local terms energy: -215.785849 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -892.293619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.293619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.293619 (E_RNA) where: Base-Base interactions energy: -508.079 where: short stacking energy: -196.602 Base-Backbone interact. energy: 0.807 local terms energy: -205.021716 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: -180.000 (S_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: 298 Temperature: 1.350000 Total energy: -902.488682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.488682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.888682 (E_RNA) where: Base-Base interactions energy: -493.084 where: short stacking energy: -191.817 Base-Backbone interact. energy: -2.051 local terms energy: -232.754185 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: -174.600 (S_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: 299 Temperature: 0.900000 Total energy: -1073.766951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.766951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.766951 (E_RNA) where: Base-Base interactions energy: -625.175 where: short stacking energy: -255.336 Base-Backbone interact. energy: -0.946 local terms energy: -267.646508 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: -180.000 (S_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: -1023.707711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.707711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.707711 (E_RNA) where: Base-Base interactions energy: -575.679 where: short stacking energy: -238.028 Base-Backbone interact. energy: -1.792 local terms energy: -266.236022 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: -180.000 (S_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: 299 Temperature: 1.000000 Total energy: -1006.625160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.625160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.625160 (E_RNA) where: Base-Base interactions energy: -565.061 where: short stacking energy: -232.286 Base-Backbone interact. energy: -1.388 local terms energy: -260.176485 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -985.810536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.810536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.010536 (E_RNA) where: Base-Base interactions energy: -559.874 where: short stacking energy: -229.185 Base-Backbone interact. energy: -0.830 local terms energy: -252.306534 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: -172.800 (S_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: 299 Temperature: 1.100000 Total energy: -981.212104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.212104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.012104 (E_RNA) where: Base-Base interactions energy: -551.840 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.646 local terms energy: -250.525564 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -67.054 Dist. restrs. and SS energy: -178.200 (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: 299 Temperature: 1.150000 Total energy: -952.153037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.153037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.753037 (E_RNA) where: Base-Base interactions energy: -539.646 where: short stacking energy: -217.370 Base-Backbone interact. energy: -2.856 local terms energy: -233.250295 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: -176.400 (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: 299 Temperature: 1.200000 Total energy: -936.825508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.425508 (E_RNA) where: Base-Base interactions energy: -537.762 where: short stacking energy: -210.580 Base-Backbone interact. energy: 1.403 local terms energy: -224.065826 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: -176.400 (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: 299 Temperature: 1.250000 Total energy: -947.138040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.138040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.738040 (E_RNA) where: Base-Base interactions energy: -554.906 where: short stacking energy: -231.617 Base-Backbone interact. energy: -0.667 local terms energy: -215.165348 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: -176.400 (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: 299 Temperature: 1.300000 Total energy: -889.941595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.941595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.341595 (E_RNA) where: Base-Base interactions energy: -498.406 where: short stacking energy: -197.994 Base-Backbone interact. energy: 0.645 local terms energy: -217.580481 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: -174.600 (S_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: 299 Temperature: 1.350000 Total energy: -901.345976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.345976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.945976 (E_RNA) where: Base-Base interactions energy: -520.081 where: short stacking energy: -200.818 Base-Backbone interact. energy: -1.167 local terms energy: -203.697368 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: -176.400 (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: 300 Temperature: 0.900000 Total energy: -1053.364237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.364237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.164237 (E_RNA) where: Base-Base interactions energy: -604.410 where: short stacking energy: -275.233 Base-Backbone interact. energy: 0.468 local terms energy: -271.221363 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: -178.200 (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: 300 Temperature: 0.950000 Total energy: -1029.993965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.993965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.593965 (E_RNA) where: Base-Base interactions energy: -591.100 where: short stacking energy: -243.116 Base-Backbone interact. energy: 0.456 local terms energy: -262.949768 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: -176.400 (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: 300 Temperature: 1.000000 Total energy: -1003.499848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.499848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.299848 (E_RNA) where: Base-Base interactions energy: -584.507 where: short stacking energy: -242.918 Base-Backbone interact. energy: -1.918 local terms energy: -238.873940 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: -178.200 (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: 300 Temperature: 1.050000 Total energy: -1003.393374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.393374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.193374 (E_RNA) where: Base-Base interactions energy: -574.378 where: short stacking energy: -240.233 Base-Backbone interact. energy: -1.106 local terms energy: -249.709005 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: -178.200 (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: 300 Temperature: 1.100000 Total energy: -953.776435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.776435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.576435 (E_RNA) where: Base-Base interactions energy: -539.114 where: short stacking energy: -223.666 Base-Backbone interact. energy: -0.691 local terms energy: -235.771128 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: -178.200 (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: 300 Temperature: 1.150000 Total energy: -960.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.855785 (E_RNA) where: Base-Base interactions energy: -521.760 where: short stacking energy: -208.122 Base-Backbone interact. energy: -0.876 local terms energy: -261.219642 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: -176.400 (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: 300 Temperature: 1.200000 Total energy: -925.594563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.394563 (E_RNA) where: Base-Base interactions energy: -525.603 where: short stacking energy: -215.169 Base-Backbone interact. energy: -1.605 local terms energy: -220.186795 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: -178.200 (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: 300 Temperature: 1.250000 Total energy: -928.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.043251 (E_RNA) where: Base-Base interactions energy: -541.434 where: short stacking energy: -224.708 Base-Backbone interact. energy: -1.737 local terms energy: -210.871791 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: -174.600 (S_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: 300 Temperature: 1.300000 Total energy: -929.663401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.663401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.863401 (E_RNA) where: Base-Base interactions energy: -527.456 where: short stacking energy: -209.384 Base-Backbone interact. energy: -0.798 local terms energy: -228.608970 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: -172.800 (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: 300 Temperature: 1.350000 Total energy: -870.835936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.835936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.235936 (E_RNA) where: Base-Base interactions energy: -482.164 where: short stacking energy: -202.423 Base-Backbone interact. energy: -0.536 local terms energy: -222.536569 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: -165.600 (S_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: 301 Temperature: 0.900000 Total energy: -1057.102104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.102104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.902104 (E_RNA) where: Base-Base interactions energy: -604.094 where: short stacking energy: -257.578 Base-Backbone interact. energy: -1.910 local terms energy: -272.897491 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: -178.200 (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: 301 Temperature: 0.950000 Total energy: -1025.139954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.139954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.939954 (E_RNA) where: Base-Base interactions energy: -572.229 where: short stacking energy: -250.327 Base-Backbone interact. energy: 0.045 local terms energy: -274.756210 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: -178.200 (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: 301 Temperature: 1.000000 Total energy: -1000.352882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.352882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.152882 (E_RNA) where: Base-Base interactions energy: -572.473 where: short stacking energy: -241.052 Base-Backbone interact. energy: -0.390 local terms energy: -249.289818 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: -178.200 (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: 301 Temperature: 1.050000 Total energy: -985.199897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.199897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.799897 (E_RNA) where: Base-Base interactions energy: -554.088 where: short stacking energy: -234.821 Base-Backbone interact. energy: -1.699 local terms energy: -253.013429 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -974.795594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.795594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.795594 (E_RNA) where: Base-Base interactions energy: -551.038 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.236 local terms energy: -243.522520 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: -180.000 (S_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: 301 Temperature: 1.150000 Total energy: -944.713122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.713122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.713122 (E_RNA) where: Base-Base interactions energy: -537.782 where: short stacking energy: -212.967 Base-Backbone interact. energy: -1.114 local terms energy: -225.817150 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -929.352703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.352703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.552703 (E_RNA) where: Base-Base interactions energy: -534.377 where: short stacking energy: -203.183 Base-Backbone interact. energy: -1.648 local terms energy: -220.528497 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: -172.800 (S_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: 301 Temperature: 1.250000 Total energy: -926.467648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.467648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.267648 (E_RNA) where: Base-Base interactions energy: -514.087 where: short stacking energy: -206.034 Base-Backbone interact. energy: -0.698 local terms energy: -233.482177 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: -178.200 (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: 301 Temperature: 1.300000 Total energy: -898.448222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.448222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848222 (E_RNA) where: Base-Base interactions energy: -504.432 where: short stacking energy: -200.784 Base-Backbone interact. energy: -0.654 local terms energy: -218.761741 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: -174.600 (S_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: 301 Temperature: 1.350000 Total energy: -856.297062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.297062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.097062 (E_RNA) where: Base-Base interactions energy: -494.923 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.503 local terms energy: -182.671268 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: -178.200 (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: 302 Temperature: 0.900000 Total energy: -1052.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.910800 (E_RNA) where: Base-Base interactions energy: -614.182 where: short stacking energy: -249.345 Base-Backbone interact. energy: -0.535 local terms energy: -259.194341 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -71.876 Dist. restrs. and SS energy: -178.200 (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: 302 Temperature: 0.950000 Total energy: -1025.328041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.328041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.128041 (E_RNA) where: Base-Base interactions energy: -590.271 where: short stacking energy: -251.107 Base-Backbone interact. energy: -0.114 local terms energy: -256.743164 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: -178.200 (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: 302 Temperature: 1.000000 Total energy: -1008.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.830181 (E_RNA) where: Base-Base interactions energy: -572.791 where: short stacking energy: -234.883 Base-Backbone interact. energy: -2.090 local terms energy: -256.948345 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: -176.400 (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: 302 Temperature: 1.050000 Total energy: -999.541861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.541861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.541861 (E_RNA) where: Base-Base interactions energy: -588.115 where: short stacking energy: -249.860 Base-Backbone interact. energy: 0.707 local terms energy: -241.134515 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: -171.000 (S_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: 302 Temperature: 1.100000 Total energy: -976.743627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.743627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.543627 (E_RNA) where: Base-Base interactions energy: -569.035 where: short stacking energy: -222.018 Base-Backbone interact. energy: 0.488 local terms energy: -229.997082 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: -178.200 (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: 302 Temperature: 1.150000 Total energy: -947.728114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.728114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.728114 (E_RNA) where: Base-Base interactions energy: -540.902 where: short stacking energy: -216.204 Base-Backbone interact. energy: -0.473 local terms energy: -226.352777 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: -180.000 (S_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: 302 Temperature: 1.200000 Total energy: -929.862023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.862023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.662023 (E_RNA) where: Base-Base interactions energy: -531.516 where: short stacking energy: -210.773 Base-Backbone interact. energy: -0.982 local terms energy: -219.164078 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: -178.200 (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: 302 Temperature: 1.250000 Total energy: -913.139850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.139850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.539850 (E_RNA) where: Base-Base interactions energy: -516.975 where: short stacking energy: -211.385 Base-Backbone interact. energy: -1.049 local terms energy: -220.515445 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: -174.600 (S_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: 302 Temperature: 1.300000 Total energy: -884.412779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.412779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.812779 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -185.643 Base-Backbone interact. energy: -0.730 local terms energy: -211.903640 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -876.300335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.300335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.300335 (E_RNA) where: Base-Base interactions energy: -491.379 where: short stacking energy: -192.709 Base-Backbone interact. energy: 2.773 local terms energy: -216.695060 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1034.737632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.737632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.537632 (E_RNA) where: Base-Base interactions energy: -582.110 where: short stacking energy: -247.736 Base-Backbone interact. energy: -0.926 local terms energy: -273.501893 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: -178.200 (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: 303 Temperature: 0.950000 Total energy: -1034.246602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.246602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.246602 (E_RNA) where: Base-Base interactions energy: -593.787 where: short stacking energy: -254.787 Base-Backbone interact. energy: -1.028 local terms energy: -259.431410 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: -180.000 (S_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: 303 Temperature: 1.000000 Total energy: -1013.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.309934 (E_RNA) where: Base-Base interactions energy: -578.364 where: short stacking energy: -248.138 Base-Backbone interact. energy: -0.592 local terms energy: -256.353985 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -77.191 Dist. restrs. and SS energy: -178.200 (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: 303 Temperature: 1.050000 Total energy: -1004.534476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.534476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.734476 (E_RNA) where: Base-Base interactions energy: -574.109 where: short stacking energy: -247.933 Base-Backbone interact. energy: -0.894 local terms energy: -256.731523 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: -172.800 (S_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: 303 Temperature: 1.100000 Total energy: -960.760868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.560868 (E_RNA) where: Base-Base interactions energy: -549.522 where: short stacking energy: -205.180 Base-Backbone interact. energy: -0.394 local terms energy: -232.644424 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: -178.200 (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: 303 Temperature: 1.150000 Total energy: -940.396473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.396473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.196473 (E_RNA) where: Base-Base interactions energy: -539.529 where: short stacking energy: -225.891 Base-Backbone interact. energy: -0.252 local terms energy: -222.415005 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: -178.200 (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: 303 Temperature: 1.200000 Total energy: -926.067765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.067765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.867765 (E_RNA) where: Base-Base interactions energy: -521.825 where: short stacking energy: -214.769 Base-Backbone interact. energy: -1.217 local terms energy: -224.825783 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: -178.200 (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: 303 Temperature: 1.250000 Total energy: -898.720905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.720905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.520905 (E_RNA) where: Base-Base interactions energy: -503.679 where: short stacking energy: -213.879 Base-Backbone interact. energy: -0.913 local terms energy: -224.928484 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: -169.200 (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: 303 Temperature: 1.300000 Total energy: -894.676558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.676558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.676558 (E_RNA) where: Base-Base interactions energy: -498.037 where: short stacking energy: -202.505 Base-Backbone interact. energy: -1.064 local terms energy: -224.576075 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -61.788 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -882.215671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.215671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.015671 (E_RNA) where: Base-Base interactions energy: -521.924 where: short stacking energy: -202.709 Base-Backbone interact. energy: -1.864 local terms energy: -189.228086 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: -169.200 (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: 304 Temperature: 0.900000 Total energy: -1046.856541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.856541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.656541 (E_RNA) where: Base-Base interactions energy: -597.053 where: short stacking energy: -256.408 Base-Backbone interact. energy: -1.114 local terms energy: -270.490154 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: -178.200 (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: 304 Temperature: 0.950000 Total energy: -1026.168460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.168460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.968460 (E_RNA) where: Base-Base interactions energy: -585.648 where: short stacking energy: -252.630 Base-Backbone interact. energy: -2.432 local terms energy: -259.888306 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: -178.200 (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: 304 Temperature: 1.000000 Total energy: -1017.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.214623 (E_RNA) where: Base-Base interactions energy: -568.449 where: short stacking energy: -240.469 Base-Backbone interact. energy: -1.441 local terms energy: -273.325350 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -999.273851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.273851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.273851 (E_RNA) where: Base-Base interactions energy: -562.248 where: short stacking energy: -236.906 Base-Backbone interact. energy: -0.549 local terms energy: -256.477028 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: -180.000 (S_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: 304 Temperature: 1.100000 Total energy: -975.812202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.812202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.612202 (E_RNA) where: Base-Base interactions energy: -557.230 where: short stacking energy: -243.111 Base-Backbone interact. energy: -0.362 local terms energy: -240.020074 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: -178.200 (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: 304 Temperature: 1.150000 Total energy: -975.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.799367 (E_RNA) where: Base-Base interactions energy: -552.898 where: short stacking energy: -236.585 Base-Backbone interact. energy: 0.548 local terms energy: -246.449449 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: -176.400 (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: 304 Temperature: 1.200000 Total energy: -931.957187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.957187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.357187 (E_RNA) where: Base-Base interactions energy: -518.050 where: short stacking energy: -214.660 Base-Backbone interact. energy: -0.737 local terms energy: -238.569802 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: -174.600 (S_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: 304 Temperature: 1.250000 Total energy: -920.563174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.563174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.963174 (E_RNA) where: Base-Base interactions energy: -522.676 where: short stacking energy: -214.355 Base-Backbone interact. energy: -0.375 local terms energy: -222.912806 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -895.262734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.262734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.062734 (E_RNA) where: Base-Base interactions energy: -531.696 where: short stacking energy: -211.228 Base-Backbone interact. energy: -0.740 local terms energy: -193.627115 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: -169.200 (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: 304 Temperature: 1.350000 Total energy: -870.564762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.564762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.164762 (E_RNA) where: Base-Base interactions energy: -505.715 where: short stacking energy: -203.053 Base-Backbone interact. energy: 0.264 local terms energy: -197.714240 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: -167.400 (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: 305 Temperature: 0.900000 Total energy: -1069.919653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.919653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.919653 (E_RNA) where: Base-Base interactions energy: -602.928 where: short stacking energy: -261.720 Base-Backbone interact. energy: -1.968 local terms energy: -285.024291 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: -180.000 (S_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: 305 Temperature: 0.950000 Total energy: -1026.283528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.283528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.083528 (E_RNA) where: Base-Base interactions energy: -586.973 where: short stacking energy: -250.620 Base-Backbone interact. energy: -1.755 local terms energy: -259.354808 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: -178.200 (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: 305 Temperature: 1.000000 Total energy: -1015.859028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.859028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.659028 (E_RNA) where: Base-Base interactions energy: -575.547 where: short stacking energy: -244.177 Base-Backbone interact. energy: -3.106 local terms energy: -259.005975 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: -178.200 (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: 305 Temperature: 1.050000 Total energy: -1001.380128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.380128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.580128 (E_RNA) where: Base-Base interactions energy: -564.747 where: short stacking energy: -232.994 Base-Backbone interact. energy: -1.487 local terms energy: -262.346009 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -972.443196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.443196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.043196 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -225.670 Base-Backbone interact. energy: -1.186 local terms energy: -245.307447 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: -176.400 (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: 305 Temperature: 1.150000 Total energy: -949.921883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.921883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.521883 (E_RNA) where: Base-Base interactions energy: -532.618 where: short stacking energy: -200.072 Base-Backbone interact. energy: 0.010 local terms energy: -240.914623 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -176.400 (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: 305 Temperature: 1.200000 Total energy: -935.815430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.815430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.015430 (E_RNA) where: Base-Base interactions energy: -534.043 where: short stacking energy: -217.823 Base-Backbone interact. energy: -2.022 local terms energy: -226.949749 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -915.060835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.060835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.660835 (E_RNA) where: Base-Base interactions energy: -535.674 where: short stacking energy: -211.691 Base-Backbone interact. energy: -0.200 local terms energy: -202.787259 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: -176.400 (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: 305 Temperature: 1.300000 Total energy: -918.898083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.898083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.298083 (E_RNA) where: Base-Base interactions energy: -533.151 where: short stacking energy: -218.168 Base-Backbone interact. energy: -1.705 local terms energy: -209.442625 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: -174.600 (S_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: 305 Temperature: 1.350000 Total energy: -871.369737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.369737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.969737 (E_RNA) where: Base-Base interactions energy: -472.632 where: short stacking energy: -181.156 Base-Backbone interact. energy: -0.732 local terms energy: -221.605495 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: -176.400 (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: 306 Temperature: 0.900000 Total energy: -1049.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.391424 (E_RNA) where: Base-Base interactions energy: -606.744 where: short stacking energy: -246.246 Base-Backbone interact. energy: -1.204 local terms energy: -261.443812 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: -180.000 (S_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: 306 Temperature: 0.950000 Total energy: -1020.825403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.825403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.625403 (E_RNA) where: Base-Base interactions energy: -579.467 where: short stacking energy: -247.494 Base-Backbone interact. energy: 2.482 local terms energy: -265.640660 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -75.044 Dist. restrs. and SS energy: -178.200 (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: 306 Temperature: 1.000000 Total energy: -1004.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.244602 (E_RNA) where: Base-Base interactions energy: -585.132 where: short stacking energy: -248.967 Base-Backbone interact. energy: 2.035 local terms energy: -245.147892 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: -176.400 (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: 306 Temperature: 1.050000 Total energy: -990.324600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.324600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.124600 (E_RNA) where: Base-Base interactions energy: -568.269 where: short stacking energy: -241.779 Base-Backbone interact. energy: -0.962 local terms energy: -242.893585 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: -178.200 (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: 306 Temperature: 1.100000 Total energy: -958.222049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.222049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.222049 (E_RNA) where: Base-Base interactions energy: -566.144 where: short stacking energy: -238.665 Base-Backbone interact. energy: 1.141 local terms energy: -213.218309 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: -180.000 (S_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: 306 Temperature: 1.150000 Total energy: -943.775754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.775754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.775754 (E_RNA) where: Base-Base interactions energy: -541.658 where: short stacking energy: -232.917 Base-Backbone interact. energy: -0.300 local terms energy: -221.818528 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -912.272514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.272514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.872514 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -214.825 Base-Backbone interact. energy: -0.817 local terms energy: -208.567299 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: -176.400 (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: 306 Temperature: 1.250000 Total energy: -886.496445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.496445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.496445 (E_RNA) where: Base-Base interactions energy: -511.540 where: short stacking energy: -202.908 Base-Backbone interact. energy: -1.411 local terms energy: -193.544992 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: -180.000 (S_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: 306 Temperature: 1.300000 Total energy: -921.285361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.285361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.085361 (E_RNA) where: Base-Base interactions energy: -528.266 where: short stacking energy: -208.068 Base-Backbone interact. energy: 1.533 local terms energy: -216.351688 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -178.200 (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: 306 Temperature: 1.350000 Total energy: -876.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.902260 (E_RNA) where: Base-Base interactions energy: -477.766 where: short stacking energy: -189.737 Base-Backbone interact. energy: -0.109 local terms energy: -224.026924 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: -174.600 (S_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: 307 Temperature: 0.900000 Total energy: -1047.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.489231 (E_RNA) where: Base-Base interactions energy: -589.399 where: short stacking energy: -252.136 Base-Backbone interact. energy: -1.454 local terms energy: -278.636456 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -73.295 Dist. restrs. and SS energy: -178.200 (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: 307 Temperature: 0.950000 Total energy: -1035.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.331331 (E_RNA) where: Base-Base interactions energy: -582.846 where: short stacking energy: -253.763 Base-Backbone interact. energy: -0.937 local terms energy: -271.548116 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1016.367358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.367358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.167358 (E_RNA) where: Base-Base interactions energy: -579.701 where: short stacking energy: -247.340 Base-Backbone interact. energy: -2.023 local terms energy: -256.443743 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: -178.200 (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: 307 Temperature: 1.050000 Total energy: -996.478915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.478915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.078915 (E_RNA) where: Base-Base interactions energy: -575.835 where: short stacking energy: -242.277 Base-Backbone interact. energy: 0.382 local terms energy: -244.625245 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: -176.400 (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: 307 Temperature: 1.100000 Total energy: -973.878221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.878221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.278221 (E_RNA) where: Base-Base interactions energy: -558.738 where: short stacking energy: -234.015 Base-Backbone interact. energy: -1.573 local terms energy: -238.967591 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: -174.600 (S_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: 307 Temperature: 1.150000 Total energy: -952.376889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.376889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.376889 (E_RNA) where: Base-Base interactions energy: -545.458 where: short stacking energy: -222.114 Base-Backbone interact. energy: 1.726 local terms energy: -228.645025 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -908.977536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.977536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.777536 (E_RNA) where: Base-Base interactions energy: -511.485 where: short stacking energy: -199.123 Base-Backbone interact. energy: -1.371 local terms energy: -217.921584 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: -178.200 (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: 307 Temperature: 1.250000 Total energy: -919.904192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.904192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.904192 (E_RNA) where: Base-Base interactions energy: -526.980 where: short stacking energy: -219.266 Base-Backbone interact. energy: -0.041 local terms energy: -221.883454 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -171.000 (S_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: 307 Temperature: 1.300000 Total energy: -883.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.712248 (E_RNA) where: Base-Base interactions energy: -498.599 where: short stacking energy: -198.976 Base-Backbone interact. energy: -1.072 local terms energy: -209.041485 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: -174.600 (S_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: 307 Temperature: 1.350000 Total energy: -873.980910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.180910 (E_RNA) where: Base-Base interactions energy: -469.013 where: short stacking energy: -189.079 Base-Backbone interact. energy: -1.322 local terms energy: -230.846187 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: -172.800 (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: 308 Temperature: 0.900000 Total energy: -1046.843092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.843092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.643092 (E_RNA) where: Base-Base interactions energy: -601.089 where: short stacking energy: -248.746 Base-Backbone interact. energy: -2.042 local terms energy: -265.512836 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: -178.200 (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: 308 Temperature: 0.950000 Total energy: -1025.305133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.305133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.305133 (E_RNA) where: Base-Base interactions energy: -581.462 where: short stacking energy: -244.785 Base-Backbone interact. energy: -0.818 local terms energy: -263.024682 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -995.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.925402 (E_RNA) where: Base-Base interactions energy: -562.231 where: short stacking energy: -227.105 Base-Backbone interact. energy: -1.306 local terms energy: -252.387452 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -180.000 (S_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: 308 Temperature: 1.050000 Total energy: -1001.873601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.873601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.473601 (E_RNA) where: Base-Base interactions energy: -570.741 where: short stacking energy: -236.611 Base-Backbone interact. energy: -0.836 local terms energy: -253.896738 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: -176.400 (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: 308 Temperature: 1.100000 Total energy: -985.952067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.952067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.752067 (E_RNA) where: Base-Base interactions energy: -569.184 where: short stacking energy: -242.278 Base-Backbone interact. energy: -0.845 local terms energy: -237.722663 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: -178.200 (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: 308 Temperature: 1.150000 Total energy: -970.978659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.978659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.978659 (E_RNA) where: Base-Base interactions energy: -555.719 where: short stacking energy: -222.378 Base-Backbone interact. energy: -2.128 local terms energy: -233.131720 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -924.121144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.121144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.121144 (E_RNA) where: Base-Base interactions energy: -511.328 where: short stacking energy: -213.831 Base-Backbone interact. energy: 2.037 local terms energy: -234.830029 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: -180.000 (S_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: 308 Temperature: 1.250000 Total energy: -897.195564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.195564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.595564 (E_RNA) where: Base-Base interactions energy: -511.792 where: short stacking energy: -191.787 Base-Backbone interact. energy: -0.655 local terms energy: -210.149288 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -899.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.330506 (E_RNA) where: Base-Base interactions energy: -510.427 where: short stacking energy: -206.890 Base-Backbone interact. energy: -1.019 local terms energy: -213.884957 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -882.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.784839 (E_RNA) where: Base-Base interactions energy: -491.560 where: short stacking energy: -189.283 Base-Backbone interact. energy: -1.511 local terms energy: -218.713399 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: -171.000 (S_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: 309 Temperature: 0.900000 Total energy: -1051.175981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.175981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.975981 (E_RNA) where: Base-Base interactions energy: -611.722 where: short stacking energy: -256.698 Base-Backbone interact. energy: -2.449 local terms energy: -258.804424 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: -178.200 (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: 309 Temperature: 0.950000 Total energy: -1015.595799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.595799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.395799 (E_RNA) where: Base-Base interactions energy: -578.642 where: short stacking energy: -239.835 Base-Backbone interact. energy: 0.526 local terms energy: -259.279386 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: -178.200 (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: 309 Temperature: 1.000000 Total energy: -996.789970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.789970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.389970 (E_RNA) where: Base-Base interactions energy: -552.529 where: short stacking energy: -228.472 Base-Backbone interact. energy: -1.308 local terms energy: -266.553046 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: -176.400 (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: 309 Temperature: 1.050000 Total energy: -989.377268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.377268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.377268 (E_RNA) where: Base-Base interactions energy: -546.378 where: short stacking energy: -227.632 Base-Backbone interact. energy: -2.065 local terms energy: -260.934985 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -989.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.939562 (E_RNA) where: Base-Base interactions energy: -555.315 where: short stacking energy: -229.854 Base-Backbone interact. energy: -1.047 local terms energy: -254.577731 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: -178.200 (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: 309 Temperature: 1.150000 Total energy: -945.275398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.275398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.875398 (E_RNA) where: Base-Base interactions energy: -542.593 where: short stacking energy: -213.993 Base-Backbone interact. energy: 1.289 local terms energy: -227.571880 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: -176.400 (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: 309 Temperature: 1.200000 Total energy: -928.975437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.975437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.775437 (E_RNA) where: Base-Base interactions energy: -529.559 where: short stacking energy: -205.836 Base-Backbone interact. energy: -1.274 local terms energy: -219.941847 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: -178.200 (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: 309 Temperature: 1.250000 Total energy: -920.212334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.212334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.612334 (E_RNA) where: Base-Base interactions energy: -522.281 where: short stacking energy: -205.580 Base-Backbone interact. energy: 0.309 local terms energy: -223.640361 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: -174.600 (S_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: 309 Temperature: 1.300000 Total energy: -901.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.766585 (E_RNA) where: Base-Base interactions energy: -516.839 where: short stacking energy: -202.469 Base-Backbone interact. energy: -2.132 local terms energy: -205.794765 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: -176.400 (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: 309 Temperature: 1.350000 Total energy: -885.103263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.103263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.703263 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -185.087 Base-Backbone interact. energy: -1.225 local terms energy: -211.864368 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: -176.400 (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: 310 Temperature: 0.900000 Total energy: -1030.757131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.757131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.557131 (E_RNA) where: Base-Base interactions energy: -596.970 where: short stacking energy: -239.394 Base-Backbone interact. energy: -2.413 local terms energy: -253.173552 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: -178.200 (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: 310 Temperature: 0.950000 Total energy: -1033.027095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.027095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.027095 (E_RNA) where: Base-Base interactions energy: -578.057 where: short stacking energy: -249.503 Base-Backbone interact. energy: -2.151 local terms energy: -272.818847 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1018.567817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.567817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.167817 (E_RNA) where: Base-Base interactions energy: -571.469 where: short stacking energy: -246.212 Base-Backbone interact. energy: -0.572 local terms energy: -270.126558 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: -176.400 (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: 310 Temperature: 1.050000 Total energy: -966.198366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.198366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.798366 (E_RNA) where: Base-Base interactions energy: -556.403 where: short stacking energy: -235.036 Base-Backbone interact. energy: 0.527 local terms energy: -233.922170 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: -176.400 (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: 310 Temperature: 1.100000 Total energy: -973.759165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.759165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.359165 (E_RNA) where: Base-Base interactions energy: -555.881 where: short stacking energy: -221.363 Base-Backbone interact. energy: -0.698 local terms energy: -240.780412 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: -176.400 (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: 310 Temperature: 1.150000 Total energy: -958.854022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.854022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.654022 (E_RNA) where: Base-Base interactions energy: -550.772 where: short stacking energy: -228.089 Base-Backbone interact. energy: -2.162 local terms energy: -227.720022 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: -178.200 (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: 310 Temperature: 1.200000 Total energy: -944.324863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.324863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.124863 (E_RNA) where: Base-Base interactions energy: -532.698 where: short stacking energy: -220.284 Base-Backbone interact. energy: 7.139 local terms energy: -240.566041 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: -178.200 (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: 310 Temperature: 1.250000 Total energy: -905.237476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.237476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.637476 (E_RNA) where: Base-Base interactions energy: -521.287 where: short stacking energy: -217.982 Base-Backbone interact. energy: 0.024 local terms energy: -209.374543 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -924.082773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.082773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.482773 (E_RNA) where: Base-Base interactions energy: -541.702 where: short stacking energy: -207.237 Base-Backbone interact. energy: 2.834 local terms energy: -210.614281 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: -174.600 (S_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: 310 Temperature: 1.350000 Total energy: -859.209068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.209068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.209068 (E_RNA) where: Base-Base interactions energy: -479.741 where: short stacking energy: -186.792 Base-Backbone interact. energy: -0.653 local terms energy: -198.815173 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: -180.000 (S_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: 311 Temperature: 0.900000 Total energy: -1033.319072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.319072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.319072 (E_RNA) where: Base-Base interactions energy: -584.974 where: short stacking energy: -222.017 Base-Backbone interact. energy: -0.357 local terms energy: -267.988042 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1024.633212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.633212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.633212 (E_RNA) where: Base-Base interactions energy: -578.839 where: short stacking energy: -239.536 Base-Backbone interact. energy: -0.196 local terms energy: -265.598374 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: -180.000 (S_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: 311 Temperature: 1.000000 Total energy: -999.646470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.646470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.446470 (E_RNA) where: Base-Base interactions energy: -577.892 where: short stacking energy: -242.838 Base-Backbone interact. energy: 1.427 local terms energy: -244.981272 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: -178.200 (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: 311 Temperature: 1.050000 Total energy: -989.701742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.701742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.701742 (E_RNA) where: Base-Base interactions energy: -563.295 where: short stacking energy: -240.404 Base-Backbone interact. energy: 0.043 local terms energy: -246.449775 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -958.465239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.465239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.265239 (E_RNA) where: Base-Base interactions energy: -551.916 where: short stacking energy: -227.438 Base-Backbone interact. energy: 0.442 local terms energy: -228.791659 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -178.200 (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: 311 Temperature: 1.150000 Total energy: -959.623925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.623925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.623925 (E_RNA) where: Base-Base interactions energy: -548.197 where: short stacking energy: -232.076 Base-Backbone interact. energy: -0.366 local terms energy: -231.060390 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: -180.000 (S_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: 311 Temperature: 1.200000 Total energy: -936.337603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.337603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.937603 (E_RNA) where: Base-Base interactions energy: -527.672 where: short stacking energy: -206.004 Base-Backbone interact. energy: -0.071 local terms energy: -232.194689 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: -176.400 (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: 311 Temperature: 1.250000 Total energy: -912.173367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.173367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.173367 (E_RNA) where: Base-Base interactions energy: -520.829 where: short stacking energy: -215.897 Base-Backbone interact. energy: -2.019 local terms energy: -209.325872 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -922.778081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.578081 (E_RNA) where: Base-Base interactions energy: -521.494 where: short stacking energy: -210.368 Base-Backbone interact. energy: -1.186 local terms energy: -221.897823 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: -178.200 (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: 311 Temperature: 1.350000 Total energy: -860.648986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.648986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.848986 (E_RNA) where: Base-Base interactions energy: -484.081 where: short stacking energy: -186.519 Base-Backbone interact. energy: 4.365 local terms energy: -208.132407 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -172.800 (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: 312 Temperature: 0.900000 Total energy: -1027.581084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.581084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.581084 (E_RNA) where: Base-Base interactions energy: -575.455 where: short stacking energy: -255.798 Base-Backbone interact. energy: -0.608 local terms energy: -271.517702 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: -180.000 (S_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: 312 Temperature: 0.950000 Total energy: -1033.724799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.724799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.724799 (E_RNA) where: Base-Base interactions energy: -599.494 where: short stacking energy: -237.820 Base-Backbone interact. energy: -3.701 local terms energy: -250.530257 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1009.886339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.886339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.886339 (E_RNA) where: Base-Base interactions energy: -584.728 where: short stacking energy: -247.179 Base-Backbone interact. energy: -2.110 local terms energy: -243.048297 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -990.226366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.226366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.226366 (E_RNA) where: Base-Base interactions energy: -560.827 where: short stacking energy: -251.040 Base-Backbone interact. energy: -1.779 local terms energy: -247.620831 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: -180.000 (S_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: 312 Temperature: 1.100000 Total energy: -968.578506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.578506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.578506 (E_RNA) where: Base-Base interactions energy: -550.922 where: short stacking energy: -232.558 Base-Backbone interact. energy: -0.464 local terms energy: -237.192058 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: -180.000 (S_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: 312 Temperature: 1.150000 Total energy: -937.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.013897 (E_RNA) where: Base-Base interactions energy: -521.902 where: short stacking energy: -200.202 Base-Backbone interact. energy: -0.872 local terms energy: -234.240522 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: -180.000 (S_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: 312 Temperature: 1.200000 Total energy: -931.344773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.344773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.944773 (E_RNA) where: Base-Base interactions energy: -529.900 where: short stacking energy: -211.400 Base-Backbone interact. energy: -1.032 local terms energy: -224.012723 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: -176.400 (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: 312 Temperature: 1.250000 Total energy: -904.927390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.927390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.727390 (E_RNA) where: Base-Base interactions energy: -520.629 where: short stacking energy: -207.467 Base-Backbone interact. energy: 0.658 local terms energy: -206.756355 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: -178.200 (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: 312 Temperature: 1.300000 Total energy: -922.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.314318 (E_RNA) where: Base-Base interactions energy: -529.766 where: short stacking energy: -210.585 Base-Backbone interact. energy: -2.208 local terms energy: -221.340048 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: -169.200 (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: 312 Temperature: 1.350000 Total energy: -868.426113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.426113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.226113 (E_RNA) where: Base-Base interactions energy: -486.235 where: short stacking energy: -185.695 Base-Backbone interact. energy: -0.155 local terms energy: -212.835699 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: -169.200 (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: 313 Temperature: 0.900000 Total energy: -1028.834288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.834288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.634288 (E_RNA) where: Base-Base interactions energy: -579.858 where: short stacking energy: -249.093 Base-Backbone interact. energy: -0.020 local terms energy: -270.756672 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: -178.200 (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: 313 Temperature: 0.950000 Total energy: -1016.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.199340 (E_RNA) where: Base-Base interactions energy: -591.705 where: short stacking energy: -251.340 Base-Backbone interact. energy: -0.452 local terms energy: -248.042555 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: -176.400 (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: 313 Temperature: 1.000000 Total energy: -1004.669756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.669756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.469756 (E_RNA) where: Base-Base interactions energy: -580.376 where: short stacking energy: -232.505 Base-Backbone interact. energy: -0.307 local terms energy: -245.786923 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: -178.200 (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: 313 Temperature: 1.050000 Total energy: -989.319018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.319018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.519018 (E_RNA) where: Base-Base interactions energy: -561.255 where: short stacking energy: -230.753 Base-Backbone interact. energy: -2.150 local terms energy: -253.113990 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -172.800 (S_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: 313 Temperature: 1.100000 Total energy: -956.581080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.581080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.581080 (E_RNA) where: Base-Base interactions energy: -539.028 where: short stacking energy: -226.986 Base-Backbone interact. energy: 2.235 local terms energy: -239.788191 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -971.202937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.202937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.002937 (E_RNA) where: Base-Base interactions energy: -546.880 where: short stacking energy: -219.283 Base-Backbone interact. energy: -0.632 local terms energy: -245.490232 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: -178.200 (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: 313 Temperature: 1.200000 Total energy: -918.897973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.897973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.897973 (E_RNA) where: Base-Base interactions energy: -522.310 where: short stacking energy: -214.359 Base-Backbone interact. energy: 0.643 local terms energy: -217.231393 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -916.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.636165 (E_RNA) where: Base-Base interactions energy: -520.260 where: short stacking energy: -209.330 Base-Backbone interact. energy: -1.350 local terms energy: -218.026603 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: -176.400 (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: 313 Temperature: 1.300000 Total energy: -886.021793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.621793 (E_RNA) where: Base-Base interactions energy: -510.307 where: short stacking energy: -203.411 Base-Backbone interact. energy: -1.519 local terms energy: -197.795387 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: -176.400 (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: 313 Temperature: 1.350000 Total energy: -865.403437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.403437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.203437 (E_RNA) where: Base-Base interactions energy: -505.988 where: short stacking energy: -197.519 Base-Backbone interact. energy: -1.200 local terms energy: -189.015440 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1041.117556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.117556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.917556 (E_RNA) where: Base-Base interactions energy: -587.027 where: short stacking energy: -242.042 Base-Backbone interact. energy: 1.191 local terms energy: -277.081269 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: -178.200 (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: 314 Temperature: 0.950000 Total energy: -1010.754756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.754756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.754756 (E_RNA) where: Base-Base interactions energy: -576.750 where: short stacking energy: -228.519 Base-Backbone interact. energy: -2.495 local terms energy: -251.509837 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: -180.000 (S_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: -1010.205423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.205423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.605423 (E_RNA) where: Base-Base interactions energy: -576.686 where: short stacking energy: -247.704 Base-Backbone interact. energy: -0.565 local terms energy: -258.355151 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -982.494105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694105 (E_RNA) where: Base-Base interactions energy: -545.127 where: short stacking energy: -236.486 Base-Backbone interact. energy: -1.169 local terms energy: -263.397908 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -974.832281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.832281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.632281 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -220.258 Base-Backbone interact. energy: 0.259 local terms energy: -242.564099 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: -178.200 (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: 314 Temperature: 1.150000 Total energy: -952.022136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.022136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.822136 (E_RNA) where: Base-Base interactions energy: -554.236 where: short stacking energy: -231.598 Base-Backbone interact. energy: -0.038 local terms energy: -219.547987 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: -178.200 (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: 314 Temperature: 1.200000 Total energy: -963.861785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.861785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.861785 (E_RNA) where: Base-Base interactions energy: -544.912 where: short stacking energy: -226.330 Base-Backbone interact. energy: -1.316 local terms energy: -237.633562 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: -180.000 (S_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: -896.436410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.036410 (E_RNA) where: Base-Base interactions energy: -503.908 where: short stacking energy: -207.752 Base-Backbone interact. energy: -1.611 local terms energy: -214.517852 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: -176.400 (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: 314 Temperature: 1.300000 Total energy: -906.896639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.896639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.496639 (E_RNA) where: Base-Base interactions energy: -524.779 where: short stacking energy: -222.167 Base-Backbone interact. energy: -2.206 local terms energy: -203.511186 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: -176.400 (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: 314 Temperature: 1.350000 Total energy: -858.250666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.250666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.650666 (E_RNA) where: Base-Base interactions energy: -482.473 where: short stacking energy: -187.629 Base-Backbone interact. energy: -0.778 local terms energy: -200.399798 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1026.622706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.622706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.622706 (E_RNA) where: Base-Base interactions energy: -578.845 where: short stacking energy: -241.905 Base-Backbone interact. energy: -0.908 local terms energy: -266.870248 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: -180.000 (S_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: -1020.637587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.637587 (E_RNA) where: Base-Base interactions energy: -567.595 where: short stacking energy: -235.018 Base-Backbone interact. energy: -0.820 local terms energy: -272.222913 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1024.909701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.909701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.709701 (E_RNA) where: Base-Base interactions energy: -581.636 where: short stacking energy: -249.839 Base-Backbone interact. energy: -0.645 local terms energy: -264.427911 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: -178.200 (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: 315 Temperature: 1.050000 Total energy: -993.848219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.848219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.848219 (E_RNA) where: Base-Base interactions energy: -571.202 where: short stacking energy: -250.495 Base-Backbone interact. energy: -1.227 local terms energy: -241.419917 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -965.566745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.566745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.566745 (E_RNA) where: Base-Base interactions energy: -532.287 where: short stacking energy: -213.396 Base-Backbone interact. energy: 2.103 local terms energy: -255.383470 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: -180.000 (S_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: 315 Temperature: 1.150000 Total energy: -938.964084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.964084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.764084 (E_RNA) where: Base-Base interactions energy: -539.242 where: short stacking energy: -216.598 Base-Backbone interact. energy: 1.285 local terms energy: -231.806410 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: -169.200 (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: 315 Temperature: 1.200000 Total energy: -935.061732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.061732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.061732 (E_RNA) where: Base-Base interactions energy: -530.107 where: short stacking energy: -207.790 Base-Backbone interact. energy: -0.070 local terms energy: -233.884840 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: -171.000 (S_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: 315 Temperature: 1.250000 Total energy: -915.102951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.102951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.702951 (E_RNA) where: Base-Base interactions energy: -524.251 where: short stacking energy: -206.234 Base-Backbone interact. energy: -1.267 local terms energy: -222.184384 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: -167.400 (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: -909.110783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.110783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.710783 (E_RNA) where: Base-Base interactions energy: -518.626 where: short stacking energy: -211.496 Base-Backbone interact. energy: -1.157 local terms energy: -212.927745 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: -176.400 (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: 315 Temperature: 1.350000 Total energy: -862.446052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.446052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.246052 (E_RNA) where: Base-Base interactions energy: -489.250 where: short stacking energy: -181.920 Base-Backbone interact. energy: 0.596 local terms energy: -195.592225 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: -178.200 (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: 316 Temperature: 0.900000 Total energy: -1050.286633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.286633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.686633 (E_RNA) where: Base-Base interactions energy: -600.596 where: short stacking energy: -260.491 Base-Backbone interact. energy: -1.437 local terms energy: -273.653552 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1014.398113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.398113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.398113 (E_RNA) where: Base-Base interactions energy: -581.985 where: short stacking energy: -233.909 Base-Backbone interact. energy: -0.773 local terms energy: -251.639932 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1007.640219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.640219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.040219 (E_RNA) where: Base-Base interactions energy: -570.472 where: short stacking energy: -248.368 Base-Backbone interact. energy: -0.372 local terms energy: -262.196228 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: -174.600 (S_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: 316 Temperature: 1.050000 Total energy: -970.697396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.697396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.497396 (E_RNA) where: Base-Base interactions energy: -562.467 where: short stacking energy: -219.962 Base-Backbone interact. energy: -1.026 local terms energy: -229.003619 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: -178.200 (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: 316 Temperature: 1.100000 Total energy: -965.848932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.048932 (E_RNA) where: Base-Base interactions energy: -548.719 where: short stacking energy: -220.279 Base-Backbone interact. energy: -1.123 local terms energy: -243.206459 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -936.855394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.855394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.255394 (E_RNA) where: Base-Base interactions energy: -532.421 where: short stacking energy: -213.350 Base-Backbone interact. energy: -1.049 local terms energy: -228.785503 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: -174.600 (S_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: 316 Temperature: 1.200000 Total energy: -920.690081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.690081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.490081 (E_RNA) where: Base-Base interactions energy: -535.441 where: short stacking energy: -222.940 Base-Backbone interact. energy: 1.094 local terms energy: -217.143138 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: -169.200 (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: 316 Temperature: 1.250000 Total energy: -913.807452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.807452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.807452 (E_RNA) where: Base-Base interactions energy: -505.927 where: short stacking energy: -205.687 Base-Backbone interact. energy: 0.408 local terms energy: -228.288514 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -876.468240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.468240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.268240 (E_RNA) where: Base-Base interactions energy: -519.279 where: short stacking energy: -193.497 Base-Backbone interact. energy: -1.707 local terms energy: -177.282316 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -178.200 (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: 316 Temperature: 1.350000 Total energy: -862.234434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.234434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.434434 (E_RNA) where: Base-Base interactions energy: -484.993 where: short stacking energy: -199.616 Base-Backbone interact. energy: -1.336 local terms energy: -203.105847 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: -172.800 (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: 317 Temperature: 0.900000 Total energy: -1055.910507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.910507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.910507 (E_RNA) where: Base-Base interactions energy: -600.778 where: short stacking energy: -252.922 Base-Backbone interact. energy: -1.945 local terms energy: -273.187176 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -73.324 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1022.886480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.886480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.886480 (E_RNA) where: Base-Base interactions energy: -584.250 where: short stacking energy: -250.546 Base-Backbone interact. energy: -0.092 local terms energy: -258.543957 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1007.570820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.570820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.370820 (E_RNA) where: Base-Base interactions energy: -564.227 where: short stacking energy: -248.611 Base-Backbone interact. energy: -0.314 local terms energy: -264.829489 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: -178.200 (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: 317 Temperature: 1.050000 Total energy: -991.208283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.208283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.008283 (E_RNA) where: Base-Base interactions energy: -572.075 where: short stacking energy: -230.924 Base-Backbone interact. energy: -1.089 local terms energy: -239.844196 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: -178.200 (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: 317 Temperature: 1.100000 Total energy: -951.831904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.831904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.431904 (E_RNA) where: Base-Base interactions energy: -533.058 where: short stacking energy: -215.486 Base-Backbone interact. energy: 0.055 local terms energy: -242.428758 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: -176.400 (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: 317 Temperature: 1.150000 Total energy: -952.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.791795 (E_RNA) where: Base-Base interactions energy: -544.543 where: short stacking energy: -225.897 Base-Backbone interact. energy: -0.957 local terms energy: -229.292330 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: -178.200 (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: 317 Temperature: 1.200000 Total energy: -944.786037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.786037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.386037 (E_RNA) where: Base-Base interactions energy: -531.383 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.223 local terms energy: -236.780441 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -176.400 (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: 317 Temperature: 1.250000 Total energy: -923.924263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.924263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.524263 (E_RNA) where: Base-Base interactions energy: -520.347 where: short stacking energy: -198.698 Base-Backbone interact. energy: -1.311 local terms energy: -225.866236 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -176.400 (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: 317 Temperature: 1.300000 Total energy: -916.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.082028 (E_RNA) where: Base-Base interactions energy: -529.659 where: short stacking energy: -221.597 Base-Backbone interact. energy: 0.160 local terms energy: -210.583056 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: -176.400 (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: 317 Temperature: 1.350000 Total energy: -867.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.580614 (E_RNA) where: Base-Base interactions energy: -490.340 where: short stacking energy: -203.670 Base-Backbone interact. energy: 0.099 local terms energy: -208.339534 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1055.328336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.328336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.928336 (E_RNA) where: Base-Base interactions energy: -611.315 where: short stacking energy: -272.245 Base-Backbone interact. energy: -1.430 local terms energy: -266.183202 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1018.247785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.247785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.647785 (E_RNA) where: Base-Base interactions energy: -565.047 where: short stacking energy: -240.867 Base-Backbone interact. energy: -1.591 local terms energy: -277.009937 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1020.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.930637 (E_RNA) where: Base-Base interactions energy: -577.784 where: short stacking energy: -253.280 Base-Backbone interact. energy: 0.276 local terms energy: -264.423010 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: -178.200 (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: -988.635724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.635724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.635724 (E_RNA) where: Base-Base interactions energy: -557.051 where: short stacking energy: -226.848 Base-Backbone interact. energy: -1.042 local terms energy: -250.543308 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -971.128521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.128521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.728521 (E_RNA) where: Base-Base interactions energy: -540.771 where: short stacking energy: -232.751 Base-Backbone interact. energy: -0.587 local terms energy: -253.369945 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: -176.400 (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: 318 Temperature: 1.150000 Total energy: -936.800501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.800501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.800501 (E_RNA) where: Base-Base interactions energy: -547.861 where: short stacking energy: -228.229 Base-Backbone interact. energy: -0.757 local terms energy: -217.183174 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -940.434192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.434192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.834192 (E_RNA) where: Base-Base interactions energy: -535.279 where: short stacking energy: -214.334 Base-Backbone interact. energy: 0.277 local terms energy: -230.832098 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: -174.600 (S_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: 318 Temperature: 1.250000 Total energy: -928.346301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.346301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.946301 (E_RNA) where: Base-Base interactions energy: -528.095 where: short stacking energy: -210.991 Base-Backbone interact. energy: -0.384 local terms energy: -223.467262 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: -176.400 (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: 318 Temperature: 1.300000 Total energy: -913.382514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.382514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.982514 (E_RNA) where: Base-Base interactions energy: -530.270 where: short stacking energy: -212.755 Base-Backbone interact. energy: -0.756 local terms energy: -205.956914 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: -176.400 (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: 318 Temperature: 1.350000 Total energy: -898.746220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.746220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.546220 (E_RNA) where: Base-Base interactions energy: -513.284 where: short stacking energy: -205.504 Base-Backbone interact. energy: -1.277 local terms energy: -205.984934 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: -178.200 (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: 319 Temperature: 0.900000 Total energy: -1046.867339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.867339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.667339 (E_RNA) where: Base-Base interactions energy: -605.856 where: short stacking energy: -245.562 Base-Backbone interact. energy: -1.199 local terms energy: -261.612145 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: -178.200 (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: 319 Temperature: 0.950000 Total energy: -1026.688382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.688382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.688382 (E_RNA) where: Base-Base interactions energy: -588.994 where: short stacking energy: -236.188 Base-Backbone interact. energy: 0.574 local terms energy: -258.268859 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1017.680518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.680518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.080518 (E_RNA) where: Base-Base interactions energy: -579.356 where: short stacking energy: -243.032 Base-Backbone interact. energy: -2.559 local terms energy: -261.165208 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: -174.600 (S_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: 319 Temperature: 1.050000 Total energy: -982.635713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.635713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.635713 (E_RNA) where: Base-Base interactions energy: -564.616 where: short stacking energy: -225.329 Base-Backbone interact. energy: -1.169 local terms energy: -236.850975 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -973.074215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.074215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.674215 (E_RNA) where: Base-Base interactions energy: -570.344 where: short stacking energy: -222.491 Base-Backbone interact. energy: 2.005 local terms energy: -228.335892 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: -176.400 (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: 319 Temperature: 1.150000 Total energy: -962.589880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.589880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.389880 (E_RNA) where: Base-Base interactions energy: -550.610 where: short stacking energy: -232.169 Base-Backbone interact. energy: -0.221 local terms energy: -233.559380 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: -178.200 (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: 319 Temperature: 1.200000 Total energy: -929.575356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.575356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.375356 (E_RNA) where: Base-Base interactions energy: -526.609 where: short stacking energy: -210.875 Base-Backbone interact. energy: -0.819 local terms energy: -223.947190 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: -178.200 (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: -931.337044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.337044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.737044 (E_RNA) where: Base-Base interactions energy: -530.466 where: short stacking energy: -220.069 Base-Backbone interact. energy: -0.926 local terms energy: -225.344276 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: -174.600 (S_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: 319 Temperature: 1.300000 Total energy: -905.746071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.746071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.746071 (E_RNA) where: Base-Base interactions energy: -509.500 where: short stacking energy: -210.548 Base-Backbone interact. energy: -0.927 local terms energy: -215.319692 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -878.691719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.691719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.291719 (E_RNA) where: Base-Base interactions energy: -512.189 where: short stacking energy: -210.724 Base-Backbone interact. energy: -0.545 local terms energy: -198.557488 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: -167.400 (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: 320 Temperature: 0.900000 Total energy: -1040.005959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.005959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.805959 (E_RNA) where: Base-Base interactions energy: -589.929 where: short stacking energy: -260.080 Base-Backbone interact. energy: -0.253 local terms energy: -271.624298 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: -178.200 (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: 320 Temperature: 0.950000 Total energy: -1021.977010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.777010 (E_RNA) where: Base-Base interactions energy: -575.819 where: short stacking energy: -248.463 Base-Backbone interact. energy: -0.801 local terms energy: -267.156477 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: -178.200 (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: 320 Temperature: 1.000000 Total energy: -1012.099223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.099223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.499223 (E_RNA) where: Base-Base interactions energy: -574.765 where: short stacking energy: -242.437 Base-Backbone interact. energy: -1.718 local terms energy: -261.016290 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1017.183948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.183948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.183948 (E_RNA) where: Base-Base interactions energy: -583.157 where: short stacking energy: -239.069 Base-Backbone interact. energy: -1.510 local terms energy: -252.517519 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: -180.000 (S_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: 320 Temperature: 1.100000 Total energy: -968.428135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.428135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.228135 (E_RNA) where: Base-Base interactions energy: -550.211 where: short stacking energy: -227.383 Base-Backbone interact. energy: -0.149 local terms energy: -239.868498 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: -178.200 (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: 320 Temperature: 1.150000 Total energy: -956.904405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.904405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.504405 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -221.871 Base-Backbone interact. energy: -1.997 local terms energy: -234.117121 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: -176.400 (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: 320 Temperature: 1.200000 Total energy: -955.412796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.412796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.212796 (E_RNA) where: Base-Base interactions energy: -552.293 where: short stacking energy: -234.290 Base-Backbone interact. energy: -1.992 local terms energy: -222.927144 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: -178.200 (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: 320 Temperature: 1.250000 Total energy: -928.269691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.269691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.869691 (E_RNA) where: Base-Base interactions energy: -518.739 where: short stacking energy: -207.904 Base-Backbone interact. energy: -1.492 local terms energy: -231.638627 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: -176.400 (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: 320 Temperature: 1.300000 Total energy: -912.731022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.731022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.731022 (E_RNA) where: Base-Base interactions energy: -523.454 where: short stacking energy: -203.570 Base-Backbone interact. energy: -1.187 local terms energy: -208.089815 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -915.343323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.343323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.943323 (E_RNA) where: Base-Base interactions energy: -524.852 where: short stacking energy: -201.151 Base-Backbone interact. energy: 1.284 local terms energy: -215.375649 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: -176.400 (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: 321 Temperature: 0.900000 Total energy: -1026.441584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.441584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.441584 (E_RNA) where: Base-Base interactions energy: -578.388 where: short stacking energy: -250.366 Base-Backbone interact. energy: -0.992 local terms energy: -267.061824 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1032.207561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.207561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.207561 (E_RNA) where: Base-Base interactions energy: -579.646 where: short stacking energy: -242.637 Base-Backbone interact. energy: -2.407 local terms energy: -270.154375 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: -180.000 (S_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: 321 Temperature: 1.000000 Total energy: -1019.525051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.525051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.325051 (E_RNA) where: Base-Base interactions energy: -566.753 where: short stacking energy: -253.349 Base-Backbone interact. energy: -0.791 local terms energy: -273.781146 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: -178.200 (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: 321 Temperature: 1.050000 Total energy: -983.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.752908 (E_RNA) where: Base-Base interactions energy: -557.007 where: short stacking energy: -234.341 Base-Backbone interact. energy: -1.641 local terms energy: -245.105076 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -951.105020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.105020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.505020 (E_RNA) where: Base-Base interactions energy: -539.322 where: short stacking energy: -229.147 Base-Backbone interact. energy: 0.569 local terms energy: -237.752012 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -926.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.864656 (E_RNA) where: Base-Base interactions energy: -512.580 where: short stacking energy: -203.515 Base-Backbone interact. energy: -0.840 local terms energy: -234.445133 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: -178.200 (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: -940.513638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.513638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.313638 (E_RNA) where: Base-Base interactions energy: -536.666 where: short stacking energy: -208.591 Base-Backbone interact. energy: -0.462 local terms energy: -225.185866 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: -178.200 (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: 321 Temperature: 1.250000 Total energy: -920.853954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.853954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.853954 (E_RNA) where: Base-Base interactions energy: -526.987 where: short stacking energy: -213.274 Base-Backbone interact. energy: -1.587 local terms energy: -212.279892 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -908.676776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.676776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.476776 (E_RNA) where: Base-Base interactions energy: -514.246 where: short stacking energy: -194.484 Base-Backbone interact. energy: -0.286 local terms energy: -215.944771 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: -178.200 (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: 321 Temperature: 1.350000 Total energy: -887.418710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.418710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.018710 (E_RNA) where: Base-Base interactions energy: -501.562 where: short stacking energy: -199.776 Base-Backbone interact. energy: -1.726 local terms energy: -207.730906 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: -176.400 (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: 322 Temperature: 0.900000 Total energy: -1048.264854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.264854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.864854 (E_RNA) where: Base-Base interactions energy: -602.030 where: short stacking energy: -251.984 Base-Backbone interact. energy: -1.582 local terms energy: -268.252937 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1020.291563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.291563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.091563 (E_RNA) where: Base-Base interactions energy: -570.634 where: short stacking energy: -244.900 Base-Backbone interact. energy: 0.809 local terms energy: -272.265952 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: -178.200 (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: 322 Temperature: 1.000000 Total energy: -1000.376744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.376744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.176744 (E_RNA) where: Base-Base interactions energy: -566.049 where: short stacking energy: -246.292 Base-Backbone interact. energy: -0.620 local terms energy: -255.507958 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -178.200 (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: 322 Temperature: 1.050000 Total energy: -1006.372225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.372225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.172225 (E_RNA) where: Base-Base interactions energy: -574.030 where: short stacking energy: -251.562 Base-Backbone interact. energy: -1.932 local terms energy: -252.210154 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: -178.200 (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: 322 Temperature: 1.100000 Total energy: -963.988524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.988524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.388524 (E_RNA) where: Base-Base interactions energy: -563.401 where: short stacking energy: -231.476 Base-Backbone interact. energy: -0.104 local terms energy: -225.883115 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -961.410512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.410512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.210512 (E_RNA) where: Base-Base interactions energy: -537.277 where: short stacking energy: -217.024 Base-Backbone interact. energy: -0.178 local terms energy: -245.754743 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: -178.200 (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: 322 Temperature: 1.200000 Total energy: -938.096885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.096885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.696885 (E_RNA) where: Base-Base interactions energy: -541.240 where: short stacking energy: -227.489 Base-Backbone interact. energy: 3.033 local terms energy: -223.489554 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: -176.400 (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: 322 Temperature: 1.250000 Total energy: -906.847146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.847146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.447146 (E_RNA) where: Base-Base interactions energy: -519.402 where: short stacking energy: -217.608 Base-Backbone interact. energy: 2.178 local terms energy: -213.223038 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: -176.400 (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: 322 Temperature: 1.300000 Total energy: -916.371584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.371584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.171584 (E_RNA) where: Base-Base interactions energy: -511.773 where: short stacking energy: -209.797 Base-Backbone interact. energy: 2.621 local terms energy: -238.019579 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -58.018 Dist. restrs. and SS energy: -169.200 (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: 322 Temperature: 1.350000 Total energy: -881.953970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.953970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.953970 (E_RNA) where: Base-Base interactions energy: -495.113 where: short stacking energy: -190.280 Base-Backbone interact. energy: -1.436 local terms energy: -205.405122 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1048.120439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.120439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.120439 (E_RNA) where: Base-Base interactions energy: -604.584 where: short stacking energy: -245.987 Base-Backbone interact. energy: -1.081 local terms energy: -262.454993 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1015.950785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.750785 (E_RNA) where: Base-Base interactions energy: -577.912 where: short stacking energy: -245.574 Base-Backbone interact. energy: -1.485 local terms energy: -258.353605 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: -178.200 (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: 323 Temperature: 1.000000 Total energy: -991.873818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.873818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.673818 (E_RNA) where: Base-Base interactions energy: -568.758 where: short stacking energy: -231.981 Base-Backbone interact. energy: -2.023 local terms energy: -242.892024 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: -178.200 (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: 323 Temperature: 1.050000 Total energy: -987.870066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.870066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.670066 (E_RNA) where: Base-Base interactions energy: -567.298 where: short stacking energy: -233.956 Base-Backbone interact. energy: -0.672 local terms energy: -241.700338 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -65.058 Dist. restrs. and SS energy: -178.200 (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: 323 Temperature: 1.100000 Total energy: -957.897587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.897587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.897587 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -225.084 Base-Backbone interact. energy: -0.142 local terms energy: -233.876242 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -950.202112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.202112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.002112 (E_RNA) where: Base-Base interactions energy: -522.295 where: short stacking energy: -205.884 Base-Backbone interact. energy: -0.799 local terms energy: -248.907773 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -937.904064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.904064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.904064 (E_RNA) where: Base-Base interactions energy: -535.841 where: short stacking energy: -216.612 Base-Backbone interact. energy: -1.997 local terms energy: -229.065778 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: -171.000 (S_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: 323 Temperature: 1.250000 Total energy: -919.380725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.580725 (E_RNA) where: Base-Base interactions energy: -541.558 where: short stacking energy: -208.052 Base-Backbone interact. energy: 1.437 local terms energy: -206.459564 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: -172.800 (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: 323 Temperature: 1.300000 Total energy: -898.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.410061 (E_RNA) where: Base-Base interactions energy: -519.740 where: short stacking energy: -213.391 Base-Backbone interact. energy: -0.112 local terms energy: -202.558068 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -894.838358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.838358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.838358 (E_RNA) where: Base-Base interactions energy: -504.589 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.632 local terms energy: -209.617459 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1052.960308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.960308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.560308 (E_RNA) where: Base-Base interactions energy: -602.272 where: short stacking energy: -255.903 Base-Backbone interact. energy: -0.248 local terms energy: -274.040065 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -78.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1030.859185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.659185 (E_RNA) where: Base-Base interactions energy: -582.934 where: short stacking energy: -246.811 Base-Backbone interact. energy: -0.882 local terms energy: -268.843588 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: -178.200 (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: 324 Temperature: 1.000000 Total energy: -1017.307919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.307919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.307919 (E_RNA) where: Base-Base interactions energy: -595.654 where: short stacking energy: -257.815 Base-Backbone interact. energy: 0.586 local terms energy: -242.240249 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -997.254248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.254248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.854248 (E_RNA) where: Base-Base interactions energy: -574.878 where: short stacking energy: -250.082 Base-Backbone interact. energy: 1.228 local terms energy: -247.204438 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: -176.400 (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: 324 Temperature: 1.100000 Total energy: -971.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.938919 (E_RNA) where: Base-Base interactions energy: -550.145 where: short stacking energy: -225.085 Base-Backbone interact. energy: -1.300 local terms energy: -240.493810 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -972.087252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.087252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.887252 (E_RNA) where: Base-Base interactions energy: -566.272 where: short stacking energy: -230.342 Base-Backbone interact. energy: -2.524 local terms energy: -225.090755 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: -178.200 (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: 324 Temperature: 1.200000 Total energy: -941.318637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.318637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.318637 (E_RNA) where: Base-Base interactions energy: -542.360 where: short stacking energy: -208.954 Base-Backbone interact. energy: 0.385 local terms energy: -219.342926 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: -180.000 (S_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: -919.211674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.211674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.611674 (E_RNA) where: Base-Base interactions energy: -519.711 where: short stacking energy: -203.380 Base-Backbone interact. energy: -2.723 local terms energy: -222.178008 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -921.165848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.165848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.365848 (E_RNA) where: Base-Base interactions energy: -518.323 where: short stacking energy: -197.322 Base-Backbone interact. energy: -0.291 local terms energy: -229.752133 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: -172.800 (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: 324 Temperature: 1.350000 Total energy: -895.057743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.057743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.057743 (E_RNA) where: Base-Base interactions energy: -498.711 where: short stacking energy: -195.307 Base-Backbone interact. energy: 0.918 local terms energy: -217.264259 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1038.139030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.139030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.139030 (E_RNA) where: Base-Base interactions energy: -613.467 where: short stacking energy: -258.726 Base-Backbone interact. energy: 0.162 local terms energy: -244.833549 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1019.478318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.478318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.078318 (E_RNA) where: Base-Base interactions energy: -574.469 where: short stacking energy: -240.226 Base-Backbone interact. energy: -1.130 local terms energy: -267.479528 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: -176.400 (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: 325 Temperature: 1.000000 Total energy: -986.990239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.990239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.590239 (E_RNA) where: Base-Base interactions energy: -572.059 where: short stacking energy: -232.686 Base-Backbone interact. energy: -0.202 local terms energy: -238.329588 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: -176.400 (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: 325 Temperature: 1.050000 Total energy: -987.280543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.280543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.280543 (E_RNA) where: Base-Base interactions energy: -561.835 where: short stacking energy: -230.262 Base-Backbone interact. energy: -0.853 local terms energy: -244.593085 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -979.524574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.524574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.524574 (E_RNA) where: Base-Base interactions energy: -543.358 where: short stacking energy: -220.697 Base-Backbone interact. energy: -2.920 local terms energy: -253.246786 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -954.543791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.543791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.343791 (E_RNA) where: Base-Base interactions energy: -548.587 where: short stacking energy: -215.617 Base-Backbone interact. energy: 0.885 local terms energy: -228.641602 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: -178.200 (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: 325 Temperature: 1.200000 Total energy: -937.139785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.139785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.739785 (E_RNA) where: Base-Base interactions energy: -529.480 where: short stacking energy: -218.807 Base-Backbone interact. energy: -1.955 local terms energy: -229.304990 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: -176.400 (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: 325 Temperature: 1.250000 Total energy: -911.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.740997 (E_RNA) where: Base-Base interactions energy: -516.734 where: short stacking energy: -208.416 Base-Backbone interact. energy: -1.118 local terms energy: -218.889138 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -872.843235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.843235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.043235 (E_RNA) where: Base-Base interactions energy: -502.403 where: short stacking energy: -206.212 Base-Backbone interact. energy: 1.116 local terms energy: -198.756858 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: -172.800 (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: 325 Temperature: 1.350000 Total energy: -904.211796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.211796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.411796 (E_RNA) where: Base-Base interactions energy: -518.752 where: short stacking energy: -203.309 Base-Backbone interact. energy: 0.115 local terms energy: -212.774794 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: -172.800 (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: 326 Temperature: 0.900000 Total energy: -1040.611565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.611565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.611565 (E_RNA) where: Base-Base interactions energy: -598.260 where: short stacking energy: -259.940 Base-Backbone interact. energy: -1.682 local terms energy: -260.669654 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: -180.000 (S_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: -1025.492334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.492334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.492334 (E_RNA) where: Base-Base interactions energy: -588.425 where: short stacking energy: -240.700 Base-Backbone interact. energy: -0.697 local terms energy: -256.370588 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: -180.000 (S_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: 326 Temperature: 1.000000 Total energy: -992.957393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.957393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.957393 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -234.821 Base-Backbone interact. energy: -0.973 local terms energy: -251.308013 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: -180.000 (S_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: 326 Temperature: 1.050000 Total energy: -984.775370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.775370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.575370 (E_RNA) where: Base-Base interactions energy: -558.220 where: short stacking energy: -243.964 Base-Backbone interact. energy: -0.358 local terms energy: -247.997214 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -73.249 Dist. restrs. and SS energy: -178.200 (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: 326 Temperature: 1.100000 Total energy: -988.976403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.976403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.776403 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -239.433 Base-Backbone interact. energy: -1.620 local terms energy: -244.225180 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: -178.200 (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: 326 Temperature: 1.150000 Total energy: -946.057397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.657397 (E_RNA) where: Base-Base interactions energy: -530.847 where: short stacking energy: -208.707 Base-Backbone interact. energy: 0.827 local terms energy: -239.637086 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -176.400 (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: 326 Temperature: 1.200000 Total energy: -930.700824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.700824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.100824 (E_RNA) where: Base-Base interactions energy: -532.937 where: short stacking energy: -221.208 Base-Backbone interact. energy: -2.532 local terms energy: -220.632323 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -933.223520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.223520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.023520 (E_RNA) where: Base-Base interactions energy: -530.373 where: short stacking energy: -216.753 Base-Backbone interact. energy: -1.268 local terms energy: -223.382471 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: -178.200 (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: 326 Temperature: 1.300000 Total energy: -895.502041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.502041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.302041 (E_RNA) where: Base-Base interactions energy: -516.616 where: short stacking energy: -201.335 Base-Backbone interact. energy: 1.371 local terms energy: -202.056887 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: -178.200 (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: 326 Temperature: 1.350000 Total energy: -859.312784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.312784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512784 (E_RNA) where: Base-Base interactions energy: -476.454 where: short stacking energy: -188.504 Base-Backbone interact. energy: 0.698 local terms energy: -210.757281 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: -172.800 (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: 327 Temperature: 0.900000 Total energy: -1051.447606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.447606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.447606 (E_RNA) where: Base-Base interactions energy: -614.857 where: short stacking energy: -247.549 Base-Backbone interact. energy: -0.339 local terms energy: -256.252036 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: -180.000 (S_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: 327 Temperature: 0.950000 Total energy: -1005.296842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.296842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.296842 (E_RNA) where: Base-Base interactions energy: -562.975 where: short stacking energy: -237.469 Base-Backbone interact. energy: -1.065 local terms energy: -261.257499 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1010.232373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.232373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.232373 (E_RNA) where: Base-Base interactions energy: -586.421 where: short stacking energy: -248.188 Base-Backbone interact. energy: -0.093 local terms energy: -243.717680 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1007.058183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.058183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.658183 (E_RNA) where: Base-Base interactions energy: -577.732 where: short stacking energy: -245.076 Base-Backbone interact. energy: -0.964 local terms energy: -251.962218 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: -176.400 (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: 327 Temperature: 1.100000 Total energy: -983.426417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.426417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.426417 (E_RNA) where: Base-Base interactions energy: -551.487 where: short stacking energy: -230.334 Base-Backbone interact. energy: -1.227 local terms energy: -250.713214 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -975.334425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.334425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.134425 (E_RNA) where: Base-Base interactions energy: -567.764 where: short stacking energy: -244.935 Base-Backbone interact. energy: -1.292 local terms energy: -228.078785 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: -178.200 (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: 327 Temperature: 1.200000 Total energy: -922.708874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.708874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.108874 (E_RNA) where: Base-Base interactions energy: -531.892 where: short stacking energy: -208.362 Base-Backbone interact. energy: -0.904 local terms energy: -215.312628 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -911.697695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.697695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.497695 (E_RNA) where: Base-Base interactions energy: -521.660 where: short stacking energy: -200.493 Base-Backbone interact. energy: -0.159 local terms energy: -211.678541 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: -178.200 (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: 327 Temperature: 1.300000 Total energy: -907.377185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.377185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.377185 (E_RNA) where: Base-Base interactions energy: -519.172 where: short stacking energy: -217.490 Base-Backbone interact. energy: 3.393 local terms energy: -211.597374 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -858.563636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.563636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.963636 (E_RNA) where: Base-Base interactions energy: -489.224 where: short stacking energy: -194.903 Base-Backbone interact. energy: -1.261 local terms energy: -202.478646 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1050.973843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.973843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.773843 (E_RNA) where: Base-Base interactions energy: -599.909 where: short stacking energy: -253.962 Base-Backbone interact. energy: -2.608 local terms energy: -270.256867 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: -178.200 (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: 328 Temperature: 0.950000 Total energy: -1028.125327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.125327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.125327 (E_RNA) where: Base-Base interactions energy: -582.743 where: short stacking energy: -256.979 Base-Backbone interact. energy: -0.358 local terms energy: -265.023926 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -999.719718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.719718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.919718 (E_RNA) where: Base-Base interactions energy: -590.365 where: short stacking energy: -238.241 Base-Backbone interact. energy: 2.087 local terms energy: -238.641783 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -65.050 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -986.681598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.681598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.481598 (E_RNA) where: Base-Base interactions energy: -565.822 where: short stacking energy: -224.390 Base-Backbone interact. energy: -1.217 local terms energy: -241.441792 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: -178.200 (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: 328 Temperature: 1.100000 Total energy: -979.539544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.539544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.139544 (E_RNA) where: Base-Base interactions energy: -545.325 where: short stacking energy: -223.942 Base-Backbone interact. energy: -1.717 local terms energy: -256.097431 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: -176.400 (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: 328 Temperature: 1.150000 Total energy: -968.434721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.434721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.834721 (E_RNA) where: Base-Base interactions energy: -558.796 where: short stacking energy: -232.889 Base-Backbone interact. energy: -0.716 local terms energy: -234.322526 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -945.203545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.203545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.603545 (E_RNA) where: Base-Base interactions energy: -546.886 where: short stacking energy: -219.551 Base-Backbone interact. energy: -1.018 local terms energy: -222.699565 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -914.273063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.273063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.873063 (E_RNA) where: Base-Base interactions energy: -513.725 where: short stacking energy: -214.892 Base-Backbone interact. energy: -0.235 local terms energy: -223.912823 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: -176.400 (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: 328 Temperature: 1.300000 Total energy: -898.715048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.715048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.515048 (E_RNA) where: Base-Base interactions energy: -510.118 where: short stacking energy: -189.803 Base-Backbone interact. energy: -1.484 local terms energy: -208.912668 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: -178.200 (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: 328 Temperature: 1.350000 Total energy: -884.247121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.247121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.447121 (E_RNA) where: Base-Base interactions energy: -508.814 where: short stacking energy: -209.877 Base-Backbone interact. energy: 2.820 local terms energy: -205.453168 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: -172.800 (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: 329 Temperature: 0.900000 Total energy: -1034.505541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.305541 (E_RNA) where: Base-Base interactions energy: -603.495 where: short stacking energy: -241.332 Base-Backbone interact. energy: -0.828 local terms energy: -251.982882 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: -178.200 (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: 329 Temperature: 0.950000 Total energy: -1007.814515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.814515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.414515 (E_RNA) where: Base-Base interactions energy: -587.218 where: short stacking energy: -239.598 Base-Backbone interact. energy: -1.144 local terms energy: -243.052278 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: -176.400 (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: 329 Temperature: 1.000000 Total energy: -1010.697838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.697838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.897838 (E_RNA) where: Base-Base interactions energy: -583.246 where: short stacking energy: -246.284 Base-Backbone interact. energy: -0.703 local terms energy: -253.948568 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -989.358494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.358494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.158494 (E_RNA) where: Base-Base interactions energy: -556.570 where: short stacking energy: -229.976 Base-Backbone interact. energy: -2.596 local terms energy: -251.991992 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: -178.200 (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: 329 Temperature: 1.100000 Total energy: -987.266654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.266654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.066654 (E_RNA) where: Base-Base interactions energy: -558.421 where: short stacking energy: -239.500 Base-Backbone interact. energy: -0.486 local terms energy: -250.159059 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: -178.200 (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: -954.302217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.302217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.302217 (E_RNA) where: Base-Base interactions energy: -547.155 where: short stacking energy: -215.147 Base-Backbone interact. energy: -2.133 local terms energy: -225.014521 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -931.459565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.459565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.059565 (E_RNA) where: Base-Base interactions energy: -538.283 where: short stacking energy: -220.360 Base-Backbone interact. energy: -0.899 local terms energy: -215.876679 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: -176.400 (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: 329 Temperature: 1.250000 Total energy: -936.834628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.834628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.634628 (E_RNA) where: Base-Base interactions energy: -522.214 where: short stacking energy: -208.505 Base-Backbone interact. energy: -0.779 local terms energy: -235.641737 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: -178.200 (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: 329 Temperature: 1.300000 Total energy: -902.882780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.882780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.882780 (E_RNA) where: Base-Base interactions energy: -510.341 where: short stacking energy: -202.789 Base-Backbone interact. energy: -1.464 local terms energy: -211.077662 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: -180.000 (S_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: 329 Temperature: 1.350000 Total energy: -875.298270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.298270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.498270 (E_RNA) where: Base-Base interactions energy: -500.735 where: short stacking energy: -192.948 Base-Backbone interact. energy: 0.510 local terms energy: -202.273413 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: -172.800 (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: 330 Temperature: 0.900000 Total energy: -1061.406570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.406570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.406570 (E_RNA) where: Base-Base interactions energy: -616.516 where: short stacking energy: -254.927 Base-Backbone interact. energy: -1.973 local terms energy: -262.917300 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: -180.000 (S_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: 330 Temperature: 0.950000 Total energy: -1015.256264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.256264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.056264 (E_RNA) where: Base-Base interactions energy: -581.241 where: short stacking energy: -227.835 Base-Backbone interact. energy: -0.984 local terms energy: -254.831034 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: -178.200 (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: 330 Temperature: 1.000000 Total energy: -1012.476001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.476001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.276001 (E_RNA) where: Base-Base interactions energy: -567.697 where: short stacking energy: -238.489 Base-Backbone interact. energy: -2.215 local terms energy: -264.363918 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: -178.200 (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: 330 Temperature: 1.050000 Total energy: -1010.091997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.091997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.891997 (E_RNA) where: Base-Base interactions energy: -582.093 where: short stacking energy: -253.168 Base-Backbone interact. energy: -0.969 local terms energy: -248.830121 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: -178.200 (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: 330 Temperature: 1.100000 Total energy: -969.122103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.122103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.122103 (E_RNA) where: Base-Base interactions energy: -540.609 where: short stacking energy: -208.106 Base-Backbone interact. energy: -0.986 local terms energy: -247.526421 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -60.422 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -966.426576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.426576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.426576 (E_RNA) where: Base-Base interactions energy: -553.609 where: short stacking energy: -240.835 Base-Backbone interact. energy: -0.178 local terms energy: -232.639930 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -943.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.563351 (E_RNA) where: Base-Base interactions energy: -541.163 where: short stacking energy: -217.251 Base-Backbone interact. energy: -1.146 local terms energy: -225.254094 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: -176.400 (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: 330 Temperature: 1.250000 Total energy: -921.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.054616 (E_RNA) where: Base-Base interactions energy: -522.118 where: short stacking energy: -217.823 Base-Backbone interact. energy: -1.154 local terms energy: -223.783209 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: -174.600 (S_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: 330 Temperature: 1.300000 Total energy: -899.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.034798 (E_RNA) where: Base-Base interactions energy: -527.927 where: short stacking energy: -199.507 Base-Backbone interact. energy: 0.529 local terms energy: -200.636781 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: -171.000 (S_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: 330 Temperature: 1.350000 Total energy: -875.569044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.569044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.369044 (E_RNA) where: Base-Base interactions energy: -491.865 where: short stacking energy: -191.014 Base-Backbone interact. energy: -0.388 local terms energy: -205.116325 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: -178.200 (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: 331 Temperature: 0.900000 Total energy: -1047.871392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.871392 (E_RNA) where: Base-Base interactions energy: -598.117 where: short stacking energy: -252.154 Base-Backbone interact. energy: -1.523 local terms energy: -268.231879 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1006.221349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.221349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.021349 (E_RNA) where: Base-Base interactions energy: -571.113 where: short stacking energy: -242.751 Base-Backbone interact. energy: -1.567 local terms energy: -255.341246 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: -178.200 (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: 331 Temperature: 1.000000 Total energy: -994.098926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.098926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.698926 (E_RNA) where: Base-Base interactions energy: -561.798 where: short stacking energy: -234.643 Base-Backbone interact. energy: -2.187 local terms energy: -253.713700 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: -176.400 (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: 331 Temperature: 1.050000 Total energy: -994.999929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.999929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.799929 (E_RNA) where: Base-Base interactions energy: -577.497 where: short stacking energy: -242.588 Base-Backbone interact. energy: -1.142 local terms energy: -238.160941 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: -178.200 (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: 331 Temperature: 1.100000 Total energy: -971.303351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.303351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.903351 (E_RNA) where: Base-Base interactions energy: -554.627 where: short stacking energy: -242.864 Base-Backbone interact. energy: 0.112 local terms energy: -240.387667 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: -176.400 (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: 331 Temperature: 1.150000 Total energy: -961.492622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.492622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.292622 (E_RNA) where: Base-Base interactions energy: -557.196 where: short stacking energy: -219.470 Base-Backbone interact. energy: -1.070 local terms energy: -225.026476 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: -178.200 (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: 331 Temperature: 1.200000 Total energy: -935.764742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.764742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.964742 (E_RNA) where: Base-Base interactions energy: -544.272 where: short stacking energy: -223.115 Base-Backbone interact. energy: -0.156 local terms energy: -218.537567 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: -172.800 (S_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: 331 Temperature: 1.250000 Total energy: -924.272932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.272932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.872932 (E_RNA) where: Base-Base interactions energy: -518.105 where: short stacking energy: -210.745 Base-Backbone interact. energy: -0.338 local terms energy: -229.429326 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: -176.400 (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: 331 Temperature: 1.300000 Total energy: -915.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.205885 (E_RNA) where: Base-Base interactions energy: -527.469 where: short stacking energy: -220.181 Base-Backbone interact. energy: 0.466 local terms energy: -214.202813 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: -174.600 (S_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: 331 Temperature: 1.350000 Total energy: -872.890325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.890325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.690325 (E_RNA) where: Base-Base interactions energy: -483.961 where: short stacking energy: -194.883 Base-Backbone interact. energy: 3.193 local terms energy: -222.923047 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: -169.200 (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: 332 Temperature: 0.900000 Total energy: -1058.562747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.562747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.562747 (E_RNA) where: Base-Base interactions energy: -620.756 where: short stacking energy: -272.839 Base-Backbone interact. energy: -0.952 local terms energy: -256.855418 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1022.783248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.783248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.583248 (E_RNA) where: Base-Base interactions energy: -583.619 where: short stacking energy: -236.850 Base-Backbone interact. energy: 0.130 local terms energy: -261.094379 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: -178.200 (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: 332 Temperature: 1.000000 Total energy: -1009.485187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.485187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.285187 (E_RNA) where: Base-Base interactions energy: -572.374 where: short stacking energy: -242.825 Base-Backbone interact. energy: 0.126 local terms energy: -259.037883 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: -178.200 (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: 332 Temperature: 1.050000 Total energy: -986.523412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.523412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.523412 (E_RNA) where: Base-Base interactions energy: -553.640 where: short stacking energy: -216.898 Base-Backbone interact. energy: -0.739 local terms energy: -252.143615 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: -180.000 (S_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: 332 Temperature: 1.100000 Total energy: -973.670534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.670534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.270534 (E_RNA) where: Base-Base interactions energy: -547.516 where: short stacking energy: -231.654 Base-Backbone interact. energy: -2.410 local terms energy: -247.344070 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: -176.400 (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: 332 Temperature: 1.150000 Total energy: -963.093354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.093354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.893354 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -218.516 Base-Backbone interact. energy: -1.590 local terms energy: -240.540128 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -934.096048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.096048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.496048 (E_RNA) where: Base-Base interactions energy: -534.585 where: short stacking energy: -224.251 Base-Backbone interact. energy: 0.770 local terms energy: -225.680531 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: -174.600 (S_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: 332 Temperature: 1.250000 Total energy: -944.224565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.224565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.024565 (E_RNA) where: Base-Base interactions energy: -538.299 where: short stacking energy: -224.841 Base-Backbone interact. energy: -1.776 local terms energy: -225.949745 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: -178.200 (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: 332 Temperature: 1.300000 Total energy: -872.289721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.289721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.889721 (E_RNA) where: Base-Base interactions energy: -505.238 where: short stacking energy: -208.899 Base-Backbone interact. energy: -1.359 local terms energy: -189.293179 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: -176.400 (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: 332 Temperature: 1.350000 Total energy: -892.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.675557 (E_RNA) where: Base-Base interactions energy: -503.728 where: short stacking energy: -216.105 Base-Backbone interact. energy: -1.094 local terms energy: -207.853648 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1047.822230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.822230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.822230 (E_RNA) where: Base-Base interactions energy: -607.162 where: short stacking energy: -252.307 Base-Backbone interact. energy: -2.138 local terms energy: -258.521534 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1026.417905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.417905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.217905 (E_RNA) where: Base-Base interactions energy: -588.663 where: short stacking energy: -241.193 Base-Backbone interact. energy: 1.368 local terms energy: -260.923184 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: -178.200 (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: 333 Temperature: 1.000000 Total energy: -1011.487694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.487694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.287694 (E_RNA) where: Base-Base interactions energy: -574.305 where: short stacking energy: -233.599 Base-Backbone interact. energy: -2.213 local terms energy: -256.769784 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: -178.200 (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: 333 Temperature: 1.050000 Total energy: -991.741959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.741959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.541959 (E_RNA) where: Base-Base interactions energy: -570.662 where: short stacking energy: -233.785 Base-Backbone interact. energy: 1.469 local terms energy: -244.349201 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: -178.200 (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: 333 Temperature: 1.100000 Total energy: -982.243279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.243279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.043279 (E_RNA) where: Base-Base interactions energy: -556.779 where: short stacking energy: -240.754 Base-Backbone interact. energy: -0.730 local terms energy: -246.534530 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: -178.200 (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: 333 Temperature: 1.150000 Total energy: -941.959422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.959422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.559422 (E_RNA) where: Base-Base interactions energy: -538.359 where: short stacking energy: -219.084 Base-Backbone interact. energy: 0.063 local terms energy: -227.263072 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: -176.400 (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: 333 Temperature: 1.200000 Total energy: -941.829300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.829300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.629300 (E_RNA) where: Base-Base interactions energy: -548.465 where: short stacking energy: -215.321 Base-Backbone interact. energy: -0.210 local terms energy: -214.953948 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: -178.200 (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: 333 Temperature: 1.250000 Total energy: -916.357736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.357736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.157736 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -185.412 Base-Backbone interact. energy: -0.309 local terms energy: -237.054516 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -880.021775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.021775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.221775 (E_RNA) where: Base-Base interactions energy: -511.533 where: short stacking energy: -202.235 Base-Backbone interact. energy: -1.569 local terms energy: -194.119530 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: -172.800 (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: 333 Temperature: 1.350000 Total energy: -868.907283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.907283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.507283 (E_RNA) where: Base-Base interactions energy: -486.764 where: short stacking energy: -190.819 Base-Backbone interact. energy: -1.510 local terms energy: -204.232538 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1048.176894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.176894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.176894 (E_RNA) where: Base-Base interactions energy: -621.147 where: short stacking energy: -268.827 Base-Backbone interact. energy: -1.786 local terms energy: -245.243420 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1037.634656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.634656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.034656 (E_RNA) where: Base-Base interactions energy: -599.612 where: short stacking energy: -248.573 Base-Backbone interact. energy: -1.921 local terms energy: -261.502168 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: -174.600 (S_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: 334 Temperature: 1.000000 Total energy: -1002.045840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.045840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.845840 (E_RNA) where: Base-Base interactions energy: -574.062 where: short stacking energy: -238.880 Base-Backbone interact. energy: -1.337 local terms energy: -248.446249 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: -178.200 (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: 334 Temperature: 1.050000 Total energy: -991.764989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.764989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.164989 (E_RNA) where: Base-Base interactions energy: -566.765 where: short stacking energy: -237.442 Base-Backbone interact. energy: -0.843 local terms energy: -249.557059 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -970.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.829125 (E_RNA) where: Base-Base interactions energy: -558.360 where: short stacking energy: -229.539 Base-Backbone interact. energy: -1.347 local terms energy: -231.122656 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: -180.000 (S_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: 334 Temperature: 1.150000 Total energy: -957.162088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.162088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.762088 (E_RNA) where: Base-Base interactions energy: -548.464 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.434 local terms energy: -231.863531 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: -176.400 (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: 334 Temperature: 1.200000 Total energy: -937.656811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.656811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.456811 (E_RNA) where: Base-Base interactions energy: -519.291 where: short stacking energy: -215.436 Base-Backbone interact. energy: -0.443 local terms energy: -239.722105 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: -178.200 (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: 334 Temperature: 1.250000 Total energy: -917.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.966174 (E_RNA) where: Base-Base interactions energy: -517.695 where: short stacking energy: -202.442 Base-Backbone interact. energy: -1.319 local terms energy: -218.951724 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -887.901748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.901748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.901748 (E_RNA) where: Base-Base interactions energy: -503.008 where: short stacking energy: -193.538 Base-Backbone interact. energy: -1.204 local terms energy: -203.689305 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: -180.000 (S_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: 334 Temperature: 1.350000 Total energy: -872.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.219068 (E_RNA) where: Base-Base interactions energy: -496.172 where: short stacking energy: -199.227 Base-Backbone interact. energy: 3.593 local terms energy: -208.639705 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1041.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.161620 (E_RNA) where: Base-Base interactions energy: -593.229 where: short stacking energy: -250.257 Base-Backbone interact. energy: 0.248 local terms energy: -272.181217 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: -176.400 (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: 335 Temperature: 0.950000 Total energy: -1034.475465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.475465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.075465 (E_RNA) where: Base-Base interactions energy: -594.633 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.025 local terms energy: -262.417278 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1007.270416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.270416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.070416 (E_RNA) where: Base-Base interactions energy: -573.626 where: short stacking energy: -231.167 Base-Backbone interact. energy: -1.620 local terms energy: -253.824339 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: -178.200 (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: 335 Temperature: 1.050000 Total energy: -997.233925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.233925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.833925 (E_RNA) where: Base-Base interactions energy: -584.652 where: short stacking energy: -248.727 Base-Backbone interact. energy: -0.757 local terms energy: -235.425036 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: -176.400 (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: 335 Temperature: 1.100000 Total energy: -973.442396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.442396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.042396 (E_RNA) where: Base-Base interactions energy: -561.477 where: short stacking energy: -239.819 Base-Backbone interact. energy: -0.636 local terms energy: -234.930270 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -957.225269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.225269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.025269 (E_RNA) where: Base-Base interactions energy: -540.024 where: short stacking energy: -208.038 Base-Backbone interact. energy: 1.290 local terms energy: -240.291352 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: -178.200 (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: 335 Temperature: 1.200000 Total energy: -944.785483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.785483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.585483 (E_RNA) where: Base-Base interactions energy: -530.859 where: short stacking energy: -216.177 Base-Backbone interact. energy: 2.250 local terms energy: -237.976397 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: -178.200 (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: 335 Temperature: 1.250000 Total energy: -924.584053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.584053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.184053 (E_RNA) where: Base-Base interactions energy: -530.661 where: short stacking energy: -208.642 Base-Backbone interact. energy: 4.511 local terms energy: -222.033964 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: -176.400 (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: 335 Temperature: 1.300000 Total energy: -870.268447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.268447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.268447 (E_RNA) where: Base-Base interactions energy: -480.469 where: short stacking energy: -201.512 Base-Backbone interact. energy: 0.447 local terms energy: -210.246694 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: -180.000 (S_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: 335 Temperature: 1.350000 Total energy: -887.261179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.261179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.261179 (E_RNA) where: Base-Base interactions energy: -510.081 where: short stacking energy: -210.847 Base-Backbone interact. energy: 1.629 local terms energy: -198.808949 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1042.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.201260 (E_RNA) where: Base-Base interactions energy: -591.958 where: short stacking energy: -255.229 Base-Backbone interact. energy: -1.179 local terms energy: -271.064072 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: -178.200 (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: 336 Temperature: 0.950000 Total energy: -1044.395496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.395496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.395496 (E_RNA) where: Base-Base interactions energy: -589.230 where: short stacking energy: -255.580 Base-Backbone interact. energy: -1.652 local terms energy: -273.513747 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: -180.000 (S_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: 336 Temperature: 1.000000 Total energy: -1002.836170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.836170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.836170 (E_RNA) where: Base-Base interactions energy: -581.558 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.226 local terms energy: -241.052367 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -985.923566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.923566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.523566 (E_RNA) where: Base-Base interactions energy: -559.857 where: short stacking energy: -232.492 Base-Backbone interact. energy: -2.264 local terms energy: -247.402316 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -176.400 (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: 336 Temperature: 1.100000 Total energy: -983.591614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.591614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.591614 (E_RNA) where: Base-Base interactions energy: -574.356 where: short stacking energy: -236.621 Base-Backbone interact. energy: -1.242 local terms energy: -227.993232 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -959.786058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.786058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.386058 (E_RNA) where: Base-Base interactions energy: -535.611 where: short stacking energy: -220.424 Base-Backbone interact. energy: -0.078 local terms energy: -247.696800 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: -176.400 (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: 336 Temperature: 1.200000 Total energy: -926.412270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.412270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.812270 (E_RNA) where: Base-Base interactions energy: -525.737 where: short stacking energy: -216.689 Base-Backbone interact. energy: -2.289 local terms energy: -223.785928 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: -174.600 (S_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: 336 Temperature: 1.250000 Total energy: -940.253156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.253156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.653156 (E_RNA) where: Base-Base interactions energy: -545.005 where: short stacking energy: -231.414 Base-Backbone interact. energy: -0.354 local terms energy: -220.294172 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -892.253032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.253032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.853032 (E_RNA) where: Base-Base interactions energy: -520.894 where: short stacking energy: -202.478 Base-Backbone interact. energy: 2.881 local terms energy: -197.839356 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: -176.400 (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: 336 Temperature: 1.350000 Total energy: -886.939058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.939058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.539058 (E_RNA) where: Base-Base interactions energy: -515.504 where: short stacking energy: -210.649 Base-Backbone interact. energy: -0.485 local terms energy: -203.550159 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: -167.400 (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: 337 Temperature: 0.900000 Total energy: -1027.151089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.151089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.951089 (E_RNA) where: Base-Base interactions energy: -584.112 where: short stacking energy: -257.433 Base-Backbone interact. energy: -1.069 local terms energy: -263.769487 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: -178.200 (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: 337 Temperature: 0.950000 Total energy: -1038.247664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.247664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.047664 (E_RNA) where: Base-Base interactions energy: -596.695 where: short stacking energy: -251.790 Base-Backbone interact. energy: -1.753 local terms energy: -261.600396 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: -178.200 (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: 337 Temperature: 1.000000 Total energy: -1021.693104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.693104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.293104 (E_RNA) where: Base-Base interactions energy: -577.069 where: short stacking energy: -254.647 Base-Backbone interact. energy: -2.124 local terms energy: -266.100521 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: -176.400 (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: 337 Temperature: 1.050000 Total energy: -998.358811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.358811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.358811 (E_RNA) where: Base-Base interactions energy: -563.886 where: short stacking energy: -229.692 Base-Backbone interact. energy: -1.142 local terms energy: -253.331410 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -979.006804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.606804 (E_RNA) where: Base-Base interactions energy: -572.455 where: short stacking energy: -223.963 Base-Backbone interact. energy: -1.502 local terms energy: -228.650144 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: -176.400 (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: 337 Temperature: 1.150000 Total energy: -953.663616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.663616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.663616 (E_RNA) where: Base-Base interactions energy: -543.960 where: short stacking energy: -221.725 Base-Backbone interact. energy: -2.176 local terms energy: -227.527764 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -180.000 (S_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: 337 Temperature: 1.200000 Total energy: -940.270201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.270201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.070201 (E_RNA) where: Base-Base interactions energy: -527.101 where: short stacking energy: -215.581 Base-Backbone interact. energy: -1.323 local terms energy: -233.645934 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: -178.200 (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: 337 Temperature: 1.250000 Total energy: -945.927461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.927461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327461 (E_RNA) where: Base-Base interactions energy: -544.023 where: short stacking energy: -226.698 Base-Backbone interact. energy: 1.412 local terms energy: -228.716168 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -876.987143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.987143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.387143 (E_RNA) where: Base-Base interactions energy: -497.417 where: short stacking energy: -184.513 Base-Backbone interact. energy: -0.700 local terms energy: -204.269696 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -897.430531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.430531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.830531 (E_RNA) where: Base-Base interactions energy: -519.792 where: short stacking energy: -219.691 Base-Backbone interact. energy: -2.610 local terms energy: -200.428086 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1041.477741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.477741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.077741 (E_RNA) where: Base-Base interactions energy: -594.128 where: short stacking energy: -253.747 Base-Backbone interact. energy: -1.839 local terms energy: -269.110610 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: -176.400 (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: 338 Temperature: 0.950000 Total energy: -1016.130644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.130644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.730644 (E_RNA) where: Base-Base interactions energy: -584.627 where: short stacking energy: -233.903 Base-Backbone interact. energy: -1.420 local terms energy: -253.682999 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -176.400 (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: 338 Temperature: 1.000000 Total energy: -1014.589056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.589056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.389056 (E_RNA) where: Base-Base interactions energy: -579.394 where: short stacking energy: -242.883 Base-Backbone interact. energy: -2.289 local terms energy: -254.705905 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: -178.200 (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: 338 Temperature: 1.050000 Total energy: -992.210040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.210040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.810040 (E_RNA) where: Base-Base interactions energy: -573.031 where: short stacking energy: -253.680 Base-Backbone interact. energy: -1.544 local terms energy: -241.234747 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -71.876 Dist. restrs. and SS energy: -176.400 (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: 338 Temperature: 1.100000 Total energy: -953.923282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.923282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.723282 (E_RNA) where: Base-Base interactions energy: -552.090 where: short stacking energy: -223.290 Base-Backbone interact. energy: -0.862 local terms energy: -222.772106 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: -178.200 (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: 338 Temperature: 1.150000 Total energy: -966.498705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.498705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.898705 (E_RNA) where: Base-Base interactions energy: -549.101 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.925 local terms energy: -241.872063 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: -174.600 (S_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: 338 Temperature: 1.200000 Total energy: -923.269659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.269659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.269659 (E_RNA) where: Base-Base interactions energy: -521.213 where: short stacking energy: -206.644 Base-Backbone interact. energy: 0.201 local terms energy: -222.258154 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: -180.000 (S_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: 338 Temperature: 1.250000 Total energy: -915.558763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.558763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.758763 (E_RNA) where: Base-Base interactions energy: -512.384 where: short stacking energy: -212.207 Base-Backbone interact. energy: 0.974 local terms energy: -231.348825 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: -172.800 (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: 338 Temperature: 1.300000 Total energy: -924.634123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.634123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.434123 (E_RNA) where: Base-Base interactions energy: -508.985 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.874 local terms energy: -236.575291 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: -178.200 (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: 338 Temperature: 1.350000 Total energy: -864.084506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.084506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.484506 (E_RNA) where: Base-Base interactions energy: -480.372 where: short stacking energy: -193.418 Base-Backbone interact. energy: -0.926 local terms energy: -208.186118 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1055.931765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.931765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.731765 (E_RNA) where: Base-Base interactions energy: -604.062 where: short stacking energy: -251.205 Base-Backbone interact. energy: -0.278 local terms energy: -273.391841 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: -178.200 (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: 339 Temperature: 0.950000 Total energy: -1008.989488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.989488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.789488 (E_RNA) where: Base-Base interactions energy: -577.234 where: short stacking energy: -228.893 Base-Backbone interact. energy: 0.336 local terms energy: -253.891993 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: -178.200 (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: 339 Temperature: 1.000000 Total energy: -1031.348604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.348604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.948604 (E_RNA) where: Base-Base interactions energy: -599.493 where: short stacking energy: -248.604 Base-Backbone interact. energy: -0.662 local terms energy: -254.793672 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: -176.400 (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: 339 Temperature: 1.050000 Total energy: -994.524857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.524857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.524857 (E_RNA) where: Base-Base interactions energy: -572.141 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.804 local terms energy: -241.579512 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -980.962955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.962955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.562955 (E_RNA) where: Base-Base interactions energy: -557.845 where: short stacking energy: -227.408 Base-Backbone interact. energy: 0.647 local terms energy: -247.365020 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: -176.400 (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: 339 Temperature: 1.150000 Total energy: -984.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.089306 (E_RNA) where: Base-Base interactions energy: -565.666 where: short stacking energy: -235.452 Base-Backbone interact. energy: -0.477 local terms energy: -241.946942 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: -176.400 (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: 339 Temperature: 1.200000 Total energy: -940.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.340303 (E_RNA) where: Base-Base interactions energy: -540.596 where: short stacking energy: -221.171 Base-Backbone interact. energy: 0.745 local terms energy: -224.489516 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: -176.400 (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: 339 Temperature: 1.250000 Total energy: -909.824685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.824685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.424685 (E_RNA) where: Base-Base interactions energy: -517.517 where: short stacking energy: -214.592 Base-Backbone interact. energy: -0.576 local terms energy: -215.331185 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: -176.400 (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: 339 Temperature: 1.300000 Total energy: -902.470029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.470029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.470029 (E_RNA) where: Base-Base interactions energy: -502.456 where: short stacking energy: -202.066 Base-Backbone interact. energy: 0.356 local terms energy: -220.370855 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: -180.000 (S_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: 339 Temperature: 1.350000 Total energy: -873.748867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.748867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.948867 (E_RNA) where: Base-Base interactions energy: -500.789 where: short stacking energy: -196.509 Base-Backbone interact. energy: -0.293 local terms energy: -199.866981 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: -172.800 (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: 340 Temperature: 0.900000 Total energy: -1067.680779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.680779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.680779 (E_RNA) where: Base-Base interactions energy: -621.699 where: short stacking energy: -263.043 Base-Backbone interact. energy: -2.169 local terms energy: -263.812506 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1007.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.613327 (E_RNA) where: Base-Base interactions energy: -580.778 where: short stacking energy: -244.416 Base-Backbone interact. energy: -0.376 local terms energy: -248.459350 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -178.200 (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: 340 Temperature: 1.000000 Total energy: -997.873850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.873850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.673850 (E_RNA) where: Base-Base interactions energy: -557.690 where: short stacking energy: -242.681 Base-Backbone interact. energy: -0.580 local terms energy: -261.403078 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: -178.200 (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: 340 Temperature: 1.050000 Total energy: -1006.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.388034 (E_RNA) where: Base-Base interactions energy: -573.671 where: short stacking energy: -240.449 Base-Backbone interact. energy: -0.703 local terms energy: -258.013284 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: -174.600 (S_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: 340 Temperature: 1.100000 Total energy: -982.038873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.638873 (E_RNA) where: Base-Base interactions energy: -541.152 where: short stacking energy: -234.439 Base-Backbone interact. energy: 2.106 local terms energy: -266.592551 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: -176.400 (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: 340 Temperature: 1.150000 Total energy: -955.630714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.630714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.430714 (E_RNA) where: Base-Base interactions energy: -534.319 where: short stacking energy: -231.804 Base-Backbone interact. energy: -0.508 local terms energy: -251.603540 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: -169.200 (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: 340 Temperature: 1.200000 Total energy: -934.525336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.525336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.525336 (E_RNA) where: Base-Base interactions energy: -537.148 where: short stacking energy: -222.926 Base-Backbone interact. energy: -1.640 local terms energy: -224.737598 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: -171.000 (S_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: 340 Temperature: 1.250000 Total energy: -918.922584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.922584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.922584 (E_RNA) where: Base-Base interactions energy: -526.398 where: short stacking energy: -198.288 Base-Backbone interact. energy: -0.555 local terms energy: -220.969283 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: -171.000 (S_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: 340 Temperature: 1.300000 Total energy: -922.710055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.710055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.510055 (E_RNA) where: Base-Base interactions energy: -522.776 where: short stacking energy: -203.077 Base-Backbone interact. energy: -1.792 local terms energy: -219.941704 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: -178.200 (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: 340 Temperature: 1.350000 Total energy: -856.394319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.394319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.194319 (E_RNA) where: Base-Base interactions energy: -490.361 where: short stacking energy: -198.611 Base-Backbone interact. energy: -0.364 local terms energy: -187.469221 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: -178.200 (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: 341 Temperature: 0.900000 Total energy: -1043.578442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.578442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.178442 (E_RNA) where: Base-Base interactions energy: -594.678 where: short stacking energy: -255.256 Base-Backbone interact. energy: -0.111 local terms energy: -272.389271 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: -176.400 (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: 341 Temperature: 0.950000 Total energy: -1019.279659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.279659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.279659 (E_RNA) where: Base-Base interactions energy: -582.594 where: short stacking energy: -250.475 Base-Backbone interact. energy: 3.657 local terms energy: -260.342621 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -180.000 (S_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: 341 Temperature: 1.000000 Total energy: -1000.110486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.110486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.710486 (E_RNA) where: Base-Base interactions energy: -583.389 where: short stacking energy: -234.823 Base-Backbone interact. energy: 1.834 local terms energy: -242.155376 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: -176.400 (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: 341 Temperature: 1.050000 Total energy: -995.082412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.082412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.882412 (E_RNA) where: Base-Base interactions energy: -576.587 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.792 local terms energy: -239.503788 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: -178.200 (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: 341 Temperature: 1.100000 Total energy: -988.095263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.095263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.695263 (E_RNA) where: Base-Base interactions energy: -568.802 where: short stacking energy: -225.479 Base-Backbone interact. energy: 3.922 local terms energy: -246.814883 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: -176.400 (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: 341 Temperature: 1.150000 Total energy: -969.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.225829 (E_RNA) where: Base-Base interactions energy: -550.958 where: short stacking energy: -234.590 Base-Backbone interact. energy: -0.914 local terms energy: -239.354406 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: -178.200 (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: 341 Temperature: 1.200000 Total energy: -926.033610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.033610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.233610 (E_RNA) where: Base-Base interactions energy: -518.717 where: short stacking energy: -226.116 Base-Backbone interact. energy: -0.102 local terms energy: -234.415026 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: -172.800 (S_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: 341 Temperature: 1.250000 Total energy: -918.750229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.750229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.350229 (E_RNA) where: Base-Base interactions energy: -497.552 where: short stacking energy: -201.860 Base-Backbone interact. energy: -0.196 local terms energy: -244.602867 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: -176.400 (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: 341 Temperature: 1.300000 Total energy: -899.060427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.060427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.860427 (E_RNA) where: Base-Base interactions energy: -519.165 where: short stacking energy: -196.294 Base-Backbone interact. energy: 0.673 local terms energy: -202.368654 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: -178.200 (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: 341 Temperature: 1.350000 Total energy: -847.986695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.986695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.986695 (E_RNA) where: Base-Base interactions energy: -473.741 where: short stacking energy: -186.790 Base-Backbone interact. energy: 0.895 local terms energy: -195.140602 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1043.316476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.316476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.316476 (E_RNA) where: Base-Base interactions energy: -586.356 where: short stacking energy: -245.562 Base-Backbone interact. energy: -0.787 local terms energy: -276.173907 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1027.430557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.430557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.230557 (E_RNA) where: Base-Base interactions energy: -584.199 where: short stacking energy: -258.382 Base-Backbone interact. energy: -1.089 local terms energy: -263.942595 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -72.906 Dist. restrs. and SS energy: -178.200 (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: 342 Temperature: 1.000000 Total energy: -1008.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.222914 (E_RNA) where: Base-Base interactions energy: -565.233 where: short stacking energy: -233.752 Base-Backbone interact. energy: -2.651 local terms energy: -262.339264 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: -178.200 (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: 342 Temperature: 1.050000 Total energy: -985.711594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.711594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.711594 (E_RNA) where: Base-Base interactions energy: -572.549 where: short stacking energy: -235.892 Base-Backbone interact. energy: 0.524 local terms energy: -233.686280 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -978.346402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.346402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.146402 (E_RNA) where: Base-Base interactions energy: -541.922 where: short stacking energy: -228.252 Base-Backbone interact. energy: -1.577 local terms energy: -256.646624 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: -178.200 (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: 342 Temperature: 1.150000 Total energy: -967.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.979778 (E_RNA) where: Base-Base interactions energy: -546.913 where: short stacking energy: -236.069 Base-Backbone interact. energy: -0.249 local terms energy: -249.817315 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -927.868328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.868328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.268328 (E_RNA) where: Base-Base interactions energy: -534.998 where: short stacking energy: -219.538 Base-Backbone interact. energy: -2.361 local terms energy: -215.909739 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -918.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.895453 (E_RNA) where: Base-Base interactions energy: -527.357 where: short stacking energy: -220.455 Base-Backbone interact. energy: 3.789 local terms energy: -224.327802 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: -171.000 (S_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: 342 Temperature: 1.300000 Total energy: -874.989131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.989131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.589131 (E_RNA) where: Base-Base interactions energy: -511.887 where: short stacking energy: -194.790 Base-Backbone interact. energy: 0.066 local terms energy: -186.767615 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -890.146050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.546050 (E_RNA) where: Base-Base interactions energy: -500.858 where: short stacking energy: -212.700 Base-Backbone interact. energy: -2.076 local terms energy: -212.612765 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1049.794965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.794965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.794965 (E_RNA) where: Base-Base interactions energy: -590.214 where: short stacking energy: -247.183 Base-Backbone interact. energy: -2.088 local terms energy: -277.492586 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1030.192316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.192316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.192316 (E_RNA) where: Base-Base interactions energy: -582.615 where: short stacking energy: -255.821 Base-Backbone interact. energy: -1.993 local terms energy: -265.584327 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1017.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.106436 (E_RNA) where: Base-Base interactions energy: -578.844 where: short stacking energy: -245.250 Base-Backbone interact. energy: -1.902 local terms energy: -258.360181 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: -178.200 (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: 343 Temperature: 1.050000 Total energy: -983.714300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.714300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.514300 (E_RNA) where: Base-Base interactions energy: -558.212 where: short stacking energy: -233.376 Base-Backbone interact. energy: -1.649 local terms energy: -245.652881 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: -178.200 (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: 343 Temperature: 1.100000 Total energy: -987.732752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.732752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.732752 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -224.699 Base-Backbone interact. energy: -0.401 local terms energy: -249.266952 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: -180.000 (S_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: 343 Temperature: 1.150000 Total energy: -958.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.199119 (E_RNA) where: Base-Base interactions energy: -557.964 where: short stacking energy: -231.256 Base-Backbone interact. energy: -0.512 local terms energy: -221.722561 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: -178.200 (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: 343 Temperature: 1.200000 Total energy: -926.203389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.203389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.203389 (E_RNA) where: Base-Base interactions energy: -523.383 where: short stacking energy: -195.254 Base-Backbone interact. energy: 2.363 local terms energy: -225.183902 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -917.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.981917 (E_RNA) where: Base-Base interactions energy: -508.988 where: short stacking energy: -204.875 Base-Backbone interact. energy: 0.652 local terms energy: -238.646011 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: -171.000 (S_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: 343 Temperature: 1.300000 Total energy: -902.230525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.230525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.030525 (E_RNA) where: Base-Base interactions energy: -502.852 where: short stacking energy: -205.107 Base-Backbone interact. energy: -1.489 local terms energy: -219.690369 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -178.200 (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: 343 Temperature: 1.350000 Total energy: -879.560026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.560026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.160026 (E_RNA) where: Base-Base interactions energy: -495.746 where: short stacking energy: -198.537 Base-Backbone interact. energy: -0.372 local terms energy: -207.042010 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: -176.400 (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: 344 Temperature: 0.900000 Total energy: -1034.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.127271 (E_RNA) where: Base-Base interactions energy: -587.027 where: short stacking energy: -237.686 Base-Backbone interact. energy: -0.838 local terms energy: -266.262611 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1012.430228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.430228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.430228 (E_RNA) where: Base-Base interactions energy: -573.893 where: short stacking energy: -235.794 Base-Backbone interact. energy: -0.929 local terms energy: -257.608514 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1012.995461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.995461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.995461 (E_RNA) where: Base-Base interactions energy: -575.793 where: short stacking energy: -241.463 Base-Backbone interact. energy: -0.438 local terms energy: -256.765182 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -989.590795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.590795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.190795 (E_RNA) where: Base-Base interactions energy: -562.362 where: short stacking energy: -240.064 Base-Backbone interact. energy: -2.011 local terms energy: -248.817826 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: -176.400 (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: 344 Temperature: 1.100000 Total energy: -972.513515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.513515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.113515 (E_RNA) where: Base-Base interactions energy: -547.970 where: short stacking energy: -232.083 Base-Backbone interact. energy: -2.843 local terms energy: -245.300233 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: -176.400 (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: 344 Temperature: 1.150000 Total energy: -956.921088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.921088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.721088 (E_RNA) where: Base-Base interactions energy: -560.938 where: short stacking energy: -226.913 Base-Backbone interact. energy: -1.551 local terms energy: -216.232874 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: -178.200 (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: 344 Temperature: 1.200000 Total energy: -930.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.633788 (E_RNA) where: Base-Base interactions energy: -524.530 where: short stacking energy: -211.826 Base-Backbone interact. energy: -0.294 local terms energy: -230.809780 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: -174.600 (S_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: 344 Temperature: 1.250000 Total energy: -933.029587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.229587 (E_RNA) where: Base-Base interactions energy: -529.800 where: short stacking energy: -212.022 Base-Backbone interact. energy: -1.330 local terms energy: -229.099876 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: -172.800 (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: 344 Temperature: 1.300000 Total energy: -888.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.301846 (E_RNA) where: Base-Base interactions energy: -509.275 where: short stacking energy: -203.189 Base-Backbone interact. energy: -2.043 local terms energy: -212.983661 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: -163.800 (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: 344 Temperature: 1.350000 Total energy: -910.307517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.307517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.307517 (E_RNA) where: Base-Base interactions energy: -507.695 where: short stacking energy: -197.943 Base-Backbone interact. energy: -3.152 local terms energy: -228.461190 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1049.175962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.175962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.175962 (E_RNA) where: Base-Base interactions energy: -587.918 where: short stacking energy: -262.940 Base-Backbone interact. energy: -1.524 local terms energy: -279.733486 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1036.960445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.960445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.960445 (E_RNA) where: Base-Base interactions energy: -588.908 where: short stacking energy: -242.102 Base-Backbone interact. energy: -0.502 local terms energy: -267.551203 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1001.438658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.438658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.438658 (E_RNA) where: Base-Base interactions energy: -569.782 where: short stacking energy: -242.565 Base-Backbone interact. energy: -0.726 local terms energy: -250.930775 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -972.606454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.606454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.206454 (E_RNA) where: Base-Base interactions energy: -552.082 where: short stacking energy: -227.319 Base-Backbone interact. energy: -1.661 local terms energy: -242.463707 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: -176.400 (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: 345 Temperature: 1.100000 Total energy: -983.094508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.094508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.094508 (E_RNA) where: Base-Base interactions energy: -563.693 where: short stacking energy: -223.473 Base-Backbone interact. energy: -1.927 local terms energy: -237.474928 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -934.737872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.737872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.337872 (E_RNA) where: Base-Base interactions energy: -525.443 where: short stacking energy: -205.397 Base-Backbone interact. energy: -1.229 local terms energy: -231.665387 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: -176.400 (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: 345 Temperature: 1.200000 Total energy: -925.105338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.105338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.905338 (E_RNA) where: Base-Base interactions energy: -518.311 where: short stacking energy: -205.056 Base-Backbone interact. energy: 0.704 local terms energy: -229.299185 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: -178.200 (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: 345 Temperature: 1.250000 Total energy: -941.217330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.217330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.617330 (E_RNA) where: Base-Base interactions energy: -535.297 where: short stacking energy: -223.386 Base-Backbone interact. energy: 1.177 local terms energy: -232.498217 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: -174.600 (S_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: 345 Temperature: 1.300000 Total energy: -893.387501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.387501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.987501 (E_RNA) where: Base-Base interactions energy: -498.779 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.322 local terms energy: -217.886687 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -900.021661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.021661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.621661 (E_RNA) where: Base-Base interactions energy: -517.377 where: short stacking energy: -202.406 Base-Backbone interact. energy: 1.701 local terms energy: -207.945833 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: -176.400 (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: 346 Temperature: 0.900000 Total energy: -1060.714633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.714633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.514633 (E_RNA) where: Base-Base interactions energy: -611.607 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.998 local terms energy: -268.909191 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -178.200 (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: 346 Temperature: 0.950000 Total energy: -1032.131802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.131802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.931802 (E_RNA) where: Base-Base interactions energy: -589.569 where: short stacking energy: -239.046 Base-Backbone interact. energy: -3.505 local terms energy: -260.857584 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -178.200 (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: 346 Temperature: 1.000000 Total energy: -1011.478542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.478542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.478542 (E_RNA) where: Base-Base interactions energy: -583.468 where: short stacking energy: -249.812 Base-Backbone interact. energy: -0.767 local terms energy: -247.243701 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -981.709323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.709323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.309323 (E_RNA) where: Base-Base interactions energy: -550.666 where: short stacking energy: -243.618 Base-Backbone interact. energy: -2.264 local terms energy: -252.379928 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -954.533749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.533749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.333749 (E_RNA) where: Base-Base interactions energy: -539.625 where: short stacking energy: -212.511 Base-Backbone interact. energy: 0.837 local terms energy: -237.546345 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: -178.200 (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: 346 Temperature: 1.150000 Total energy: -949.501446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.501446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.301446 (E_RNA) where: Base-Base interactions energy: -541.307 where: short stacking energy: -217.151 Base-Backbone interact. energy: -1.559 local terms energy: -228.435304 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: -178.200 (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: 346 Temperature: 1.200000 Total energy: -946.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.045792 (E_RNA) where: Base-Base interactions energy: -537.646 where: short stacking energy: -216.852 Base-Backbone interact. energy: 2.960 local terms energy: -233.359570 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: -178.200 (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: 346 Temperature: 1.250000 Total energy: -923.308749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.308749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.708749 (E_RNA) where: Base-Base interactions energy: -507.156 where: short stacking energy: -198.842 Base-Backbone interact. energy: -1.102 local terms energy: -240.451178 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -174.600 (S_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: 346 Temperature: 1.300000 Total energy: -896.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.484469 (E_RNA) where: Base-Base interactions energy: -516.014 where: short stacking energy: -213.183 Base-Backbone interact. energy: 1.384 local terms energy: -208.854407 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -172.800 (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: 346 Temperature: 1.350000 Total energy: -893.000233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.000233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.400233 (E_RNA) where: Base-Base interactions energy: -498.810 where: short stacking energy: -197.444 Base-Backbone interact. energy: -0.801 local terms energy: -218.788609 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1066.793502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.793502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.593502 (E_RNA) where: Base-Base interactions energy: -604.264 where: short stacking energy: -249.918 Base-Backbone interact. energy: -3.041 local terms energy: -281.288623 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: -178.200 (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: 347 Temperature: 0.950000 Total energy: -1030.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.025365 (E_RNA) where: Base-Base interactions energy: -594.783 where: short stacking energy: -247.579 Base-Backbone interact. energy: -1.184 local terms energy: -256.058629 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: -178.200 (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: 347 Temperature: 1.000000 Total energy: -990.617483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.617483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.217483 (E_RNA) where: Base-Base interactions energy: -565.036 where: short stacking energy: -232.732 Base-Backbone interact. energy: -1.783 local terms energy: -247.399025 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: -176.400 (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: 347 Temperature: 1.050000 Total energy: -988.870054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.870054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.670054 (E_RNA) where: Base-Base interactions energy: -564.375 where: short stacking energy: -223.884 Base-Backbone interact. energy: 2.501 local terms energy: -248.796337 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: -178.200 (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: 347 Temperature: 1.100000 Total energy: -967.321639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.321639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.121639 (E_RNA) where: Base-Base interactions energy: -543.118 where: short stacking energy: -224.700 Base-Backbone interact. energy: 4.162 local terms energy: -250.165726 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: -178.200 (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: 347 Temperature: 1.150000 Total energy: -965.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.429158 (E_RNA) where: Base-Base interactions energy: -549.565 where: short stacking energy: -232.402 Base-Backbone interact. energy: 0.213 local terms energy: -240.076967 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: -176.400 (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: 347 Temperature: 1.200000 Total energy: -953.705396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.705396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.105396 (E_RNA) where: Base-Base interactions energy: -547.276 where: short stacking energy: -220.548 Base-Backbone interact. energy: -0.936 local terms energy: -230.893147 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: -174.600 (S_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: 347 Temperature: 1.250000 Total energy: -928.045608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.045608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.645608 (E_RNA) where: Base-Base interactions energy: -542.393 where: short stacking energy: -243.108 Base-Backbone interact. energy: -0.464 local terms energy: -208.788318 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: -176.400 (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: 347 Temperature: 1.300000 Total energy: -906.331011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.331011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.531011 (E_RNA) where: Base-Base interactions energy: -503.151 where: short stacking energy: -202.185 Base-Backbone interact. energy: -1.659 local terms energy: -228.721484 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: -172.800 (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: 347 Temperature: 1.350000 Total energy: -897.314898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.314898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.514898 (E_RNA) where: Base-Base interactions energy: -506.499 where: short stacking energy: -209.020 Base-Backbone interact. energy: -1.069 local terms energy: -216.946905 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: -172.800 (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: 348 Temperature: 0.900000 Total energy: -1058.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.331481 (E_RNA) where: Base-Base interactions energy: -597.764 where: short stacking energy: -256.289 Base-Backbone interact. energy: -1.937 local terms energy: -278.630523 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -180.000 (S_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: 348 Temperature: 0.950000 Total energy: -1021.068290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.068290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.868290 (E_RNA) where: Base-Base interactions energy: -579.722 where: short stacking energy: -238.606 Base-Backbone interact. energy: -1.004 local terms energy: -262.142197 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: -178.200 (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: 348 Temperature: 1.000000 Total energy: -1008.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.876584 (E_RNA) where: Base-Base interactions energy: -566.650 where: short stacking energy: -231.100 Base-Backbone interact. energy: -0.388 local terms energy: -261.838855 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -997.021343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.021343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.621343 (E_RNA) where: Base-Base interactions energy: -568.917 where: short stacking energy: -243.615 Base-Backbone interact. energy: 0.045 local terms energy: -251.749861 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -979.596981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.596981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.196981 (E_RNA) where: Base-Base interactions energy: -561.377 where: short stacking energy: -226.408 Base-Backbone interact. energy: -0.319 local terms energy: -241.500700 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: -176.400 (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: 348 Temperature: 1.150000 Total energy: -954.705698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.705698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.705698 (E_RNA) where: Base-Base interactions energy: -551.074 where: short stacking energy: -211.006 Base-Backbone interact. energy: -1.249 local terms energy: -222.383351 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -934.445921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.445921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.445921 (E_RNA) where: Base-Base interactions energy: -524.400 where: short stacking energy: -201.185 Base-Backbone interact. energy: -0.708 local terms energy: -229.338156 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -934.875920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.875920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.675920 (E_RNA) where: Base-Base interactions energy: -535.213 where: short stacking energy: -211.300 Base-Backbone interact. energy: -1.340 local terms energy: -229.122923 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: -169.200 (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: 348 Temperature: 1.300000 Total energy: -894.058494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.058494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.058494 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -194.518 Base-Backbone interact. energy: -0.572 local terms energy: -222.025207 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -866.000848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.000848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.600848 (E_RNA) where: Base-Base interactions energy: -491.885 where: short stacking energy: -201.502 Base-Backbone interact. energy: -0.687 local terms energy: -197.029371 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: -176.400 (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: 349 Temperature: 0.900000 Total energy: -1043.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.899230 (E_RNA) where: Base-Base interactions energy: -597.185 where: short stacking energy: -259.779 Base-Backbone interact. energy: -1.497 local terms energy: -266.217334 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: -178.200 (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: 349 Temperature: 0.950000 Total energy: -1043.239745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.239745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.839745 (E_RNA) where: Base-Base interactions energy: -592.579 where: short stacking energy: -254.052 Base-Backbone interact. energy: -0.192 local terms energy: -274.068446 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -81.077 Dist. restrs. and SS energy: -176.400 (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: 349 Temperature: 1.000000 Total energy: -1014.235501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.235501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.035501 (E_RNA) where: Base-Base interactions energy: -576.937 where: short stacking energy: -244.946 Base-Backbone interact. energy: -1.486 local terms energy: -257.612679 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: -178.200 (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: 349 Temperature: 1.050000 Total energy: -989.705889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.705889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.705889 (E_RNA) where: Base-Base interactions energy: -559.970 where: short stacking energy: -239.919 Base-Backbone interact. energy: -0.876 local terms energy: -248.859222 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: -180.000 (S_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: 349 Temperature: 1.100000 Total energy: -969.188470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.188470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.988470 (E_RNA) where: Base-Base interactions energy: -543.344 where: short stacking energy: -229.172 Base-Backbone interact. energy: -0.317 local terms energy: -247.326899 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -178.200 (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: -963.265453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.265453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.865453 (E_RNA) where: Base-Base interactions energy: -557.769 where: short stacking energy: -236.286 Base-Backbone interact. energy: -2.720 local terms energy: -226.376729 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: -176.400 (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: 349 Temperature: 1.200000 Total energy: -958.756608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.756608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.556608 (E_RNA) where: Base-Base interactions energy: -546.386 where: short stacking energy: -214.560 Base-Backbone interact. energy: -1.695 local terms energy: -232.474932 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: -178.200 (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: 349 Temperature: 1.250000 Total energy: -912.821768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.821768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.421768 (E_RNA) where: Base-Base interactions energy: -523.648 where: short stacking energy: -199.611 Base-Backbone interact. energy: -0.079 local terms energy: -221.694694 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: -167.400 (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: 349 Temperature: 1.300000 Total energy: -914.778532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.778532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.978532 (E_RNA) where: Base-Base interactions energy: -534.843 where: short stacking energy: -211.110 Base-Backbone interact. energy: -1.648 local terms energy: -205.486988 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -873.567351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.567351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.967351 (E_RNA) where: Base-Base interactions energy: -500.104 where: short stacking energy: -196.381 Base-Backbone interact. energy: -1.825 local terms energy: -197.038736 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1042.417263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.417263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.217263 (E_RNA) where: Base-Base interactions energy: -594.239 where: short stacking energy: -250.361 Base-Backbone interact. energy: -1.992 local terms energy: -267.986595 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: -178.200 (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: 350 Temperature: 0.950000 Total energy: -1025.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.115632 (E_RNA) where: Base-Base interactions energy: -571.042 where: short stacking energy: -238.911 Base-Backbone interact. energy: -1.191 local terms energy: -272.882787 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1002.276629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.276629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.076629 (E_RNA) where: Base-Base interactions energy: -571.351 where: short stacking energy: -238.027 Base-Backbone interact. energy: -1.567 local terms energy: -251.158372 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: -178.200 (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: 350 Temperature: 1.050000 Total energy: -994.692069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.692069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.692069 (E_RNA) where: Base-Base interactions energy: -559.775 where: short stacking energy: -239.976 Base-Backbone interact. energy: -0.368 local terms energy: -254.549597 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: -180.000 (S_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: 350 Temperature: 1.100000 Total energy: -949.807806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.807806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.407806 (E_RNA) where: Base-Base interactions energy: -541.270 where: short stacking energy: -220.690 Base-Backbone interact. energy: -0.370 local terms energy: -231.767526 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: -176.400 (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: -951.368588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.368588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.168588 (E_RNA) where: Base-Base interactions energy: -532.146 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.928 local terms energy: -240.094188 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: -178.200 (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: 350 Temperature: 1.200000 Total energy: -924.697537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.697537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.697537 (E_RNA) where: Base-Base interactions energy: -537.271 where: short stacking energy: -222.117 Base-Backbone interact. energy: -1.235 local terms energy: -215.191269 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: -171.000 (S_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: 350 Temperature: 1.250000 Total energy: -923.886064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.886064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.686064 (E_RNA) where: Base-Base interactions energy: -511.440 where: short stacking energy: -193.457 Base-Backbone interact. energy: -1.803 local terms energy: -232.442825 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: -178.200 (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: 350 Temperature: 1.300000 Total energy: -898.225473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.225473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.225473 (E_RNA) where: Base-Base interactions energy: -507.399 where: short stacking energy: -205.261 Base-Backbone interact. energy: -0.441 local terms energy: -210.385545 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -922.592650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.592650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.392650 (E_RNA) where: Base-Base interactions energy: -528.073 where: short stacking energy: -215.394 Base-Backbone interact. energy: -1.337 local terms energy: -214.982517 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: -178.200 (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: 351 Temperature: 0.900000 Total energy: -1066.385182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.185182 (E_RNA) where: Base-Base interactions energy: -612.813 where: short stacking energy: -274.155 Base-Backbone interact. energy: -0.384 local terms energy: -274.988886 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: -178.200 (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: 351 Temperature: 0.950000 Total energy: -1028.302408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.302408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.102408 (E_RNA) where: Base-Base interactions energy: -595.854 where: short stacking energy: -243.434 Base-Backbone interact. energy: -1.784 local terms energy: -252.464272 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: -178.200 (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: 351 Temperature: 1.000000 Total energy: -1006.849409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.849409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.849409 (E_RNA) where: Base-Base interactions energy: -584.499 where: short stacking energy: -251.314 Base-Backbone interact. energy: -0.809 local terms energy: -241.541019 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -988.198199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.198199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.198199 (E_RNA) where: Base-Base interactions energy: -568.349 where: short stacking energy: -236.456 Base-Backbone interact. energy: -1.614 local terms energy: -238.235553 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -983.833898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.833898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.633898 (E_RNA) where: Base-Base interactions energy: -540.177 where: short stacking energy: -231.275 Base-Backbone interact. energy: -0.905 local terms energy: -264.552271 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: -178.200 (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: 351 Temperature: 1.150000 Total energy: -943.257296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.257296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.457296 (E_RNA) where: Base-Base interactions energy: -545.185 where: short stacking energy: -224.621 Base-Backbone interact. energy: -0.195 local terms energy: -225.077209 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: -172.800 (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: 351 Temperature: 1.200000 Total energy: -934.114974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.114974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.914974 (E_RNA) where: Base-Base interactions energy: -548.933 where: short stacking energy: -231.729 Base-Backbone interact. energy: 6.231 local terms energy: -213.212594 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: -178.200 (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: 351 Temperature: 1.250000 Total energy: -929.141218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.141218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.941218 (E_RNA) where: Base-Base interactions energy: -521.301 where: short stacking energy: -198.387 Base-Backbone interact. energy: 0.181 local terms energy: -229.820670 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: -178.200 (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: 351 Temperature: 1.300000 Total energy: -897.348751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.348751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.548751 (E_RNA) where: Base-Base interactions energy: -511.150 where: short stacking energy: -202.515 Base-Backbone interact. energy: -0.529 local terms energy: -212.869785 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: -172.800 (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: 351 Temperature: 1.350000 Total energy: -895.308163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.308163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.908163 (E_RNA) where: Base-Base interactions energy: -507.249 where: short stacking energy: -198.449 Base-Backbone interact. energy: -1.155 local terms energy: -210.504809 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: -176.400 (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: 352 Temperature: 0.900000 Total energy: -1033.484482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.484482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.684482 (E_RNA) where: Base-Base interactions energy: -582.936 where: short stacking energy: -248.419 Base-Backbone interact. energy: -1.861 local terms energy: -275.887429 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1044.857030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.857030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.657030 (E_RNA) where: Base-Base interactions energy: -604.417 where: short stacking energy: -262.002 Base-Backbone interact. energy: -0.745 local terms energy: -261.495132 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -78.198 Dist. restrs. and SS energy: -178.200 (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: 352 Temperature: 1.000000 Total energy: -1014.422806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.422806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.422806 (E_RNA) where: Base-Base interactions energy: -574.167 where: short stacking energy: -241.013 Base-Backbone interact. energy: -0.361 local terms energy: -259.895154 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -70.514 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -980.876393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.276393 (E_RNA) where: Base-Base interactions energy: -566.039 where: short stacking energy: -244.108 Base-Backbone interact. energy: -0.521 local terms energy: -239.716323 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -959.564972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.564972 (E_RNA) where: Base-Base interactions energy: -544.968 where: short stacking energy: -222.468 Base-Backbone interact. energy: 1.498 local terms energy: -236.094347 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -959.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.408380 (E_RNA) where: Base-Base interactions energy: -558.029 where: short stacking energy: -241.559 Base-Backbone interact. energy: -1.083 local terms energy: -222.296778 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: -178.200 (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: 352 Temperature: 1.200000 Total energy: -941.536053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.536053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.136053 (E_RNA) where: Base-Base interactions energy: -526.517 where: short stacking energy: -217.212 Base-Backbone interact. energy: 2.629 local terms energy: -241.248118 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: -176.400 (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: 352 Temperature: 1.250000 Total energy: -918.645484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.645484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.245484 (E_RNA) where: Base-Base interactions energy: -521.055 where: short stacking energy: -221.825 Base-Backbone interact. energy: -1.596 local terms energy: -219.594525 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: -176.400 (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: 352 Temperature: 1.300000 Total energy: -906.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.111411 (E_RNA) where: Base-Base interactions energy: -504.075 where: short stacking energy: -207.142 Base-Backbone interact. energy: -1.128 local terms energy: -224.908432 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: -176.400 (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: 352 Temperature: 1.350000 Total energy: -878.071104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.071104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.071104 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -208.269 Base-Backbone interact. energy: 2.034 local terms energy: -192.240643 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1040.493470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.493470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.893470 (E_RNA) where: Base-Base interactions energy: -606.683 where: short stacking energy: -267.841 Base-Backbone interact. energy: 0.108 local terms energy: -259.318628 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: -174.600 (S_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: 353 Temperature: 0.950000 Total energy: -1019.537109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.537109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.537109 (E_RNA) where: Base-Base interactions energy: -577.493 where: short stacking energy: -236.053 Base-Backbone interact. energy: 0.936 local terms energy: -262.981052 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: -180.000 (S_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: -1009.655346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.655346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.255346 (E_RNA) where: Base-Base interactions energy: -575.478 where: short stacking energy: -238.374 Base-Backbone interact. energy: -0.657 local terms energy: -257.121042 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -63.181 Dist. restrs. and SS energy: -176.400 (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: 353 Temperature: 1.050000 Total energy: -1002.347805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.347805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.547805 (E_RNA) where: Base-Base interactions energy: -568.917 where: short stacking energy: -235.660 Base-Backbone interact. energy: -1.894 local terms energy: -258.736205 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -971.719985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.719985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.519985 (E_RNA) where: Base-Base interactions energy: -552.670 where: short stacking energy: -226.647 Base-Backbone interact. energy: 1.329 local terms energy: -242.178716 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: -178.200 (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: 353 Temperature: 1.150000 Total energy: -946.882036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.882036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.882036 (E_RNA) where: Base-Base interactions energy: -529.256 where: short stacking energy: -215.399 Base-Backbone interact. energy: -0.591 local terms energy: -246.035619 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -925.941892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.941892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.541892 (E_RNA) where: Base-Base interactions energy: -529.593 where: short stacking energy: -204.458 Base-Backbone interact. energy: 4.545 local terms energy: -224.493320 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: -176.400 (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: 353 Temperature: 1.250000 Total energy: -951.111470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.111470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.711470 (E_RNA) where: Base-Base interactions energy: -515.556 where: short stacking energy: -214.198 Base-Backbone interact. energy: 1.952 local terms energy: -261.106741 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: -176.400 (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: 353 Temperature: 1.300000 Total energy: -893.764508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.764508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.164508 (E_RNA) where: Base-Base interactions energy: -499.914 where: short stacking energy: -214.214 Base-Backbone interact. energy: -0.140 local terms energy: -219.111033 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: -174.600 (S_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: 353 Temperature: 1.350000 Total energy: -892.916347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.916347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.116347 (E_RNA) where: Base-Base interactions energy: -511.129 where: short stacking energy: -205.840 Base-Backbone interact. energy: -0.578 local terms energy: -208.409570 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: -172.800 (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: 354 Temperature: 0.900000 Total energy: -1032.796370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.796370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.796370 (E_RNA) where: Base-Base interactions energy: -586.116 where: short stacking energy: -250.406 Base-Backbone interact. energy: -2.991 local terms energy: -263.689931 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1038.878108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.878108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.678108 (E_RNA) where: Base-Base interactions energy: -605.708 where: short stacking energy: -256.678 Base-Backbone interact. energy: 0.140 local terms energy: -264.109237 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: -169.200 (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: 354 Temperature: 1.000000 Total energy: -1004.715446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.715446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.715446 (E_RNA) where: Base-Base interactions energy: -578.195 where: short stacking energy: -234.705 Base-Backbone interact. energy: -0.786 local terms energy: -245.733531 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: -180.000 (S_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: -996.046242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.046242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.046242 (E_RNA) where: Base-Base interactions energy: -558.983 where: short stacking energy: -229.067 Base-Backbone interact. energy: -2.188 local terms energy: -254.874874 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -69.992 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -995.133906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.133906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.933906 (E_RNA) where: Base-Base interactions energy: -566.309 where: short stacking energy: -232.342 Base-Backbone interact. energy: -2.741 local terms energy: -247.884494 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: -178.200 (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: 354 Temperature: 1.150000 Total energy: -958.694233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.694233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.694233 (E_RNA) where: Base-Base interactions energy: -547.929 where: short stacking energy: -219.116 Base-Backbone interact. energy: -2.352 local terms energy: -228.412756 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -953.947022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.947022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.947022 (E_RNA) where: Base-Base interactions energy: -533.739 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.816 local terms energy: -239.391670 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: -180.000 (S_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: 354 Temperature: 1.250000 Total energy: -916.058848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.058848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.858848 (E_RNA) where: Base-Base interactions energy: -526.607 where: short stacking energy: -206.564 Base-Backbone interact. energy: 0.974 local terms energy: -212.225984 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: -178.200 (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: 354 Temperature: 1.300000 Total energy: -926.497063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.497063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.097063 (E_RNA) where: Base-Base interactions energy: -537.752 where: short stacking energy: -213.786 Base-Backbone interact. energy: -0.496 local terms energy: -211.848594 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: -176.400 (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: 354 Temperature: 1.350000 Total energy: -884.322873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.322873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.522873 (E_RNA) where: Base-Base interactions energy: -502.996 where: short stacking energy: -207.134 Base-Backbone interact. energy: 0.578 local terms energy: -209.104660 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -172.800 (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: 355 Temperature: 0.900000 Total energy: -1033.873747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.873747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.873747 (E_RNA) where: Base-Base interactions energy: -591.603 where: short stacking energy: -250.941 Base-Backbone interact. energy: -1.892 local terms energy: -260.378363 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1028.633926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.633926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.833926 (E_RNA) where: Base-Base interactions energy: -593.841 where: short stacking energy: -247.274 Base-Backbone interact. energy: -1.355 local terms energy: -260.638451 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -999.997010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.997010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.997010 (E_RNA) where: Base-Base interactions energy: -570.948 where: short stacking energy: -240.710 Base-Backbone interact. energy: -0.156 local terms energy: -248.892576 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: -180.000 (S_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: -986.694438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.694438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.694438 (E_RNA) where: Base-Base interactions energy: -567.921 where: short stacking energy: -242.269 Base-Backbone interact. energy: -0.433 local terms energy: -238.340168 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -966.962602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.962602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.962602 (E_RNA) where: Base-Base interactions energy: -544.606 where: short stacking energy: -226.399 Base-Backbone interact. energy: 0.929 local terms energy: -243.285365 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -947.489617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.489617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.489617 (E_RNA) where: Base-Base interactions energy: -523.500 where: short stacking energy: -217.268 Base-Backbone interact. energy: -2.715 local terms energy: -241.273955 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -933.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.535494 (E_RNA) where: Base-Base interactions energy: -532.338 where: short stacking energy: -214.720 Base-Backbone interact. energy: 1.885 local terms energy: -223.081741 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -921.083320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.083320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.083320 (E_RNA) where: Base-Base interactions energy: -537.303 where: short stacking energy: -217.888 Base-Backbone interact. energy: -1.945 local terms energy: -201.835183 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: -180.000 (S_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: 355 Temperature: 1.300000 Total energy: -924.798007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.798007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.998007 (E_RNA) where: Base-Base interactions energy: -524.197 where: short stacking energy: -211.860 Base-Backbone interact. energy: -0.567 local terms energy: -227.233957 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: -172.800 (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: 355 Temperature: 1.350000 Total energy: -881.816430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.816430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.416430 (E_RNA) where: Base-Base interactions energy: -497.680 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.042 local terms energy: -207.694736 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: -176.400 (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: 356 Temperature: 0.900000 Total energy: -1056.033869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.033869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.033869 (E_RNA) where: Base-Base interactions energy: -607.563 where: short stacking energy: -271.062 Base-Backbone interact. energy: -0.488 local terms energy: -267.982872 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -79.220 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1025.106411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.106411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.906411 (E_RNA) where: Base-Base interactions energy: -573.158 where: short stacking energy: -247.509 Base-Backbone interact. energy: -2.840 local terms energy: -270.908744 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: -178.200 (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: 356 Temperature: 1.000000 Total energy: -1018.620051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.420051 (E_RNA) where: Base-Base interactions energy: -590.830 where: short stacking energy: -254.441 Base-Backbone interact. energy: -0.799 local terms energy: -248.791459 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: -178.200 (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: 356 Temperature: 1.050000 Total energy: -993.618814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.618814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.618814 (E_RNA) where: Base-Base interactions energy: -554.912 where: short stacking energy: -235.951 Base-Backbone interact. energy: -0.670 local terms energy: -258.037023 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -965.516969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.516969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.516969 (E_RNA) where: Base-Base interactions energy: -549.900 where: short stacking energy: -225.454 Base-Backbone interact. energy: -0.404 local terms energy: -235.212881 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -943.366705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.366705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.166705 (E_RNA) where: Base-Base interactions energy: -555.955 where: short stacking energy: -213.347 Base-Backbone interact. energy: -0.973 local terms energy: -208.239500 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: -178.200 (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: 356 Temperature: 1.200000 Total energy: -939.067295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.067295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.467295 (E_RNA) where: Base-Base interactions energy: -538.131 where: short stacking energy: -217.625 Base-Backbone interact. energy: 0.049 local terms energy: -226.385079 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -905.082281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.082281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.682281 (E_RNA) where: Base-Base interactions energy: -507.568 where: short stacking energy: -192.688 Base-Backbone interact. energy: -1.447 local terms energy: -219.667202 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: -176.400 (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: 356 Temperature: 1.300000 Total energy: -887.736524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.736524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.136524 (E_RNA) where: Base-Base interactions energy: -504.009 where: short stacking energy: -202.818 Base-Backbone interact. energy: 0.550 local terms energy: -209.677014 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: -174.600 (S_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: 356 Temperature: 1.350000 Total energy: -895.998352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.998352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.598352 (E_RNA) where: Base-Base interactions energy: -514.201 where: short stacking energy: -216.403 Base-Backbone interact. energy: 2.048 local terms energy: -207.445727 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -61.086 Dist. restrs. and SS energy: -176.400 (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: 357 Temperature: 0.900000 Total energy: -1050.121938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.121938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.121938 (E_RNA) where: Base-Base interactions energy: -601.760 where: short stacking energy: -260.566 Base-Backbone interact. energy: -0.664 local terms energy: -267.697480 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: -180.000 (S_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: 357 Temperature: 0.950000 Total energy: -1023.529048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.529048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.529048 (E_RNA) where: Base-Base interactions energy: -574.081 where: short stacking energy: -251.298 Base-Backbone interact. energy: -1.206 local terms energy: -268.241522 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -180.000 (S_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: 357 Temperature: 1.000000 Total energy: -989.044548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.044548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.644548 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -243.347 Base-Backbone interact. energy: -0.619 local terms energy: -254.765601 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: -176.400 (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: 357 Temperature: 1.050000 Total energy: -977.407218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.407218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.607218 (E_RNA) where: Base-Base interactions energy: -550.998 where: short stacking energy: -235.525 Base-Backbone interact. energy: -0.267 local terms energy: -253.343016 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -961.129134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.129134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.929134 (E_RNA) where: Base-Base interactions energy: -542.993 where: short stacking energy: -227.887 Base-Backbone interact. energy: -0.420 local terms energy: -239.516350 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: -178.200 (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: 357 Temperature: 1.150000 Total energy: -945.958575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.958575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.558575 (E_RNA) where: Base-Base interactions energy: -543.103 where: short stacking energy: -227.497 Base-Backbone interact. energy: -0.501 local terms energy: -225.954348 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: -176.400 (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: 357 Temperature: 1.200000 Total energy: -953.719293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.719293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.719293 (E_RNA) where: Base-Base interactions energy: -551.116 where: short stacking energy: -221.780 Base-Backbone interact. energy: -0.772 local terms energy: -221.831509 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -916.297413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.297413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.097413 (E_RNA) where: Base-Base interactions energy: -523.235 where: short stacking energy: -205.437 Base-Backbone interact. energy: -1.375 local terms energy: -213.487726 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: -178.200 (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: 357 Temperature: 1.300000 Total energy: -886.316734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.316734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.916734 (E_RNA) where: Base-Base interactions energy: -508.902 where: short stacking energy: -200.560 Base-Backbone interact. energy: -0.800 local terms energy: -200.215338 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: -176.400 (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: 357 Temperature: 1.350000 Total energy: -872.546932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.546932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.146932 (E_RNA) where: Base-Base interactions energy: -486.373 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.488 local terms energy: -209.285977 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: -176.400 (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: 358 Temperature: 0.900000 Total energy: -1049.292333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.292333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.092333 (E_RNA) where: Base-Base interactions energy: -592.276 where: short stacking energy: -253.660 Base-Backbone interact. energy: -1.518 local terms energy: -277.298476 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: -178.200 (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: 358 Temperature: 0.950000 Total energy: -1041.652655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.652655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.252655 (E_RNA) where: Base-Base interactions energy: -596.357 where: short stacking energy: -263.950 Base-Backbone interact. energy: -1.732 local terms energy: -267.163507 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: -176.400 (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: 358 Temperature: 1.000000 Total energy: -1001.890679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.890679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.890679 (E_RNA) where: Base-Base interactions energy: -575.608 where: short stacking energy: -241.074 Base-Backbone interact. energy: -0.551 local terms energy: -245.731786 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -995.101018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.101018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.701018 (E_RNA) where: Base-Base interactions energy: -566.857 where: short stacking energy: -233.514 Base-Backbone interact. energy: -2.770 local terms energy: -249.073592 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -972.698855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.698855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.498855 (E_RNA) where: Base-Base interactions energy: -553.394 where: short stacking energy: -228.117 Base-Backbone interact. energy: -0.081 local terms energy: -241.024367 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: -178.200 (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: 358 Temperature: 1.150000 Total energy: -970.224000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.224000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624000 (E_RNA) where: Base-Base interactions energy: -556.606 where: short stacking energy: -242.283 Base-Backbone interact. energy: -1.424 local terms energy: -237.593676 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -954.979909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.979909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.179909 (E_RNA) where: Base-Base interactions energy: -553.601 where: short stacking energy: -222.661 Base-Backbone interact. energy: 0.289 local terms energy: -228.867610 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -939.781414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.981414 (E_RNA) where: Base-Base interactions energy: -525.906 where: short stacking energy: -212.028 Base-Backbone interact. energy: 0.098 local terms energy: -241.173145 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -172.800 (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: 358 Temperature: 1.300000 Total energy: -913.874109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.874109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.474109 (E_RNA) where: Base-Base interactions energy: -523.210 where: short stacking energy: -210.282 Base-Backbone interact. energy: -0.812 local terms energy: -213.452034 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: -176.400 (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: 358 Temperature: 1.350000 Total energy: -903.822393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.822393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.022393 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -195.481 Base-Backbone interact. energy: -0.494 local terms energy: -213.394450 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: -172.800 (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: 359 Temperature: 0.900000 Total energy: -1038.080322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.080322 (E_RNA) where: Base-Base interactions energy: -593.411 where: short stacking energy: -241.397 Base-Backbone interact. energy: -1.065 local terms energy: -263.603824 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -71.546 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1034.682005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.682005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.482005 (E_RNA) where: Base-Base interactions energy: -579.633 where: short stacking energy: -242.671 Base-Backbone interact. energy: -1.111 local terms energy: -275.738754 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: -178.200 (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: 359 Temperature: 1.000000 Total energy: -1015.481155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.481155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.281155 (E_RNA) where: Base-Base interactions energy: -581.942 where: short stacking energy: -233.969 Base-Backbone interact. energy: -0.752 local terms energy: -254.586836 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: -178.200 (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: 359 Temperature: 1.050000 Total energy: -991.733800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.733800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.133800 (E_RNA) where: Base-Base interactions energy: -559.460 where: short stacking energy: -239.920 Base-Backbone interact. energy: -2.747 local terms energy: -254.927339 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -952.424077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.424077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.424077 (E_RNA) where: Base-Base interactions energy: -544.600 where: short stacking energy: -204.085 Base-Backbone interact. energy: -1.427 local terms energy: -226.396872 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: -180.000 (S_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: 359 Temperature: 1.150000 Total energy: -959.667405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.667405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.667405 (E_RNA) where: Base-Base interactions energy: -542.659 where: short stacking energy: -230.907 Base-Backbone interact. energy: -0.131 local terms energy: -236.877332 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -946.703497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.703497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.703497 (E_RNA) where: Base-Base interactions energy: -526.273 where: short stacking energy: -215.631 Base-Backbone interact. energy: -1.219 local terms energy: -239.211180 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: -180.000 (S_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: 359 Temperature: 1.250000 Total energy: -912.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.833271 (E_RNA) where: Base-Base interactions energy: -525.987 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.492 local terms energy: -211.354345 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -900.616553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.616553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.216553 (E_RNA) where: Base-Base interactions energy: -503.943 where: short stacking energy: -213.915 Base-Backbone interact. energy: 0.241 local terms energy: -220.514916 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -60.186 Dist. restrs. and SS energy: -176.400 (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: 359 Temperature: 1.350000 Total energy: -907.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945182 (E_RNA) where: Base-Base interactions energy: -520.814 where: short stacking energy: -215.685 Base-Backbone interact. energy: 0.958 local terms energy: -220.088578 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: -167.400 (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: 360 Temperature: 0.900000 Total energy: -1041.866535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.866535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.866535 (E_RNA) where: Base-Base interactions energy: -599.497 where: short stacking energy: -253.159 Base-Backbone interact. energy: -1.820 local terms energy: -260.549357 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -72.121 Dist. restrs. and SS energy: -180.000 (S_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: 360 Temperature: 0.950000 Total energy: -1026.198929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.198929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.998929 (E_RNA) where: Base-Base interactions energy: -587.426 where: short stacking energy: -245.360 Base-Backbone interact. energy: -1.489 local terms energy: -259.084567 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: -178.200 (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: 360 Temperature: 1.000000 Total energy: -1005.200964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.200964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.200964 (E_RNA) where: Base-Base interactions energy: -565.723 where: short stacking energy: -244.266 Base-Backbone interact. energy: -0.470 local terms energy: -259.007873 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -976.404644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.404644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.204644 (E_RNA) where: Base-Base interactions energy: -556.976 where: short stacking energy: -233.157 Base-Backbone interact. energy: -1.328 local terms energy: -239.900888 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -178.200 (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: 360 Temperature: 1.100000 Total energy: -976.374333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.374333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.974333 (E_RNA) where: Base-Base interactions energy: -558.138 where: short stacking energy: -229.823 Base-Backbone interact. energy: -0.209 local terms energy: -241.627472 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: -176.400 (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: 360 Temperature: 1.150000 Total energy: -923.571393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.571393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.171393 (E_RNA) where: Base-Base interactions energy: -529.195 where: short stacking energy: -222.580 Base-Backbone interact. energy: 0.119 local terms energy: -218.095677 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: -176.400 (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: 360 Temperature: 1.200000 Total energy: -928.645791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.645791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.245791 (E_RNA) where: Base-Base interactions energy: -534.053 where: short stacking energy: -220.989 Base-Backbone interact. energy: -1.663 local terms energy: -216.529563 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: -176.400 (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: 360 Temperature: 1.250000 Total energy: -913.386021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.386021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.386021 (E_RNA) where: Base-Base interactions energy: -503.413 where: short stacking energy: -198.975 Base-Backbone interact. energy: 0.942 local terms energy: -230.915580 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -881.653172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.653172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.453172 (E_RNA) where: Base-Base interactions energy: -497.779 where: short stacking energy: -190.510 Base-Backbone interact. energy: -1.224 local terms energy: -204.450062 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: -178.200 (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: 360 Temperature: 1.350000 Total energy: -864.204476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.204476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004476 (E_RNA) where: Base-Base interactions energy: -503.311 where: short stacking energy: -202.315 Base-Backbone interact. energy: -0.210 local terms energy: -191.482707 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: -169.200 (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: 361 Temperature: 0.900000 Total energy: -1048.646171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.646171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.646171 (E_RNA) where: Base-Base interactions energy: -588.844 where: short stacking energy: -257.208 Base-Backbone interact. energy: -1.704 local terms energy: -278.098550 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: -180.000 (S_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: 361 Temperature: 0.950000 Total energy: -1041.503172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.503172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.303172 (E_RNA) where: Base-Base interactions energy: -591.672 where: short stacking energy: -257.576 Base-Backbone interact. energy: -1.076 local terms energy: -270.555112 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: -178.200 (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: 361 Temperature: 1.000000 Total energy: -1009.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.962653 (E_RNA) where: Base-Base interactions energy: -585.945 where: short stacking energy: -240.660 Base-Backbone interact. energy: -1.033 local terms energy: -245.984256 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: -176.400 (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: 361 Temperature: 1.050000 Total energy: -981.889513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.889513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.689513 (E_RNA) where: Base-Base interactions energy: -561.263 where: short stacking energy: -238.796 Base-Backbone interact. energy: -1.066 local terms energy: -241.360345 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: -178.200 (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: 361 Temperature: 1.100000 Total energy: -964.440242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.440242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.240242 (E_RNA) where: Base-Base interactions energy: -545.153 where: short stacking energy: -230.249 Base-Backbone interact. energy: -0.410 local terms energy: -240.676696 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: -178.200 (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: 361 Temperature: 1.150000 Total energy: -959.918959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.918959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.918959 (E_RNA) where: Base-Base interactions energy: -521.047 where: short stacking energy: -220.993 Base-Backbone interact. energy: -1.404 local terms energy: -257.467133 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: -180.000 (S_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: 361 Temperature: 1.200000 Total energy: -924.813368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.813368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.213368 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -213.960 Base-Backbone interact. energy: 0.569 local terms energy: -219.059923 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: -174.600 (S_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: 361 Temperature: 1.250000 Total energy: -902.078840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.078840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.078840 (E_RNA) where: Base-Base interactions energy: -527.575 where: short stacking energy: -228.110 Base-Backbone interact. energy: 2.613 local terms energy: -215.116821 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -909.796432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.796432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.396432 (E_RNA) where: Base-Base interactions energy: -515.991 where: short stacking energy: -212.387 Base-Backbone interact. energy: -1.162 local terms energy: -216.244136 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: -176.400 (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: 361 Temperature: 1.350000 Total energy: -884.088104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.088104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.488104 (E_RNA) where: Base-Base interactions energy: -486.998 where: short stacking energy: -196.388 Base-Backbone interact. energy: 4.559 local terms energy: -227.049400 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1052.985977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.985977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.785977 (E_RNA) where: Base-Base interactions energy: -593.743 where: short stacking energy: -263.884 Base-Backbone interact. energy: -1.154 local terms energy: -279.888308 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: -178.200 (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: 362 Temperature: 0.950000 Total energy: -1025.350127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.350127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.350127 (E_RNA) where: Base-Base interactions energy: -590.240 where: short stacking energy: -249.731 Base-Backbone interact. energy: -1.793 local terms energy: -253.317547 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -986.585182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.585182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.385182 (E_RNA) where: Base-Base interactions energy: -559.411 where: short stacking energy: -236.432 Base-Backbone interact. energy: -2.032 local terms energy: -246.942505 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: -178.200 (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: 362 Temperature: 1.050000 Total energy: -979.398481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.398481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.398481 (E_RNA) where: Base-Base interactions energy: -564.446 where: short stacking energy: -230.442 Base-Backbone interact. energy: 1.009 local terms energy: -235.961543 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -976.956051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.956051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.956051 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -228.940 Base-Backbone interact. energy: 0.476 local terms energy: -238.498097 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -955.432711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.432711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.232711 (E_RNA) where: Base-Base interactions energy: -539.033 where: short stacking energy: -219.030 Base-Backbone interact. energy: -0.504 local terms energy: -237.695805 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: -178.200 (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: 362 Temperature: 1.200000 Total energy: -921.763789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.563789 (E_RNA) where: Base-Base interactions energy: -537.103 where: short stacking energy: -211.095 Base-Backbone interact. energy: -1.410 local terms energy: -205.050340 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: -178.200 (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: 362 Temperature: 1.250000 Total energy: -921.565900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.565900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.965900 (E_RNA) where: Base-Base interactions energy: -525.896 where: short stacking energy: -215.324 Base-Backbone interact. energy: 3.594 local terms energy: -233.663862 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: -165.600 (S_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: 362 Temperature: 1.300000 Total energy: -905.898818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.898818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.498818 (E_RNA) where: Base-Base interactions energy: -505.765 where: short stacking energy: -193.157 Base-Backbone interact. energy: -0.430 local terms energy: -223.304333 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: -176.400 (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: 362 Temperature: 1.350000 Total energy: -879.303392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.503392 (E_RNA) where: Base-Base interactions energy: -508.146 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.439 local terms energy: -197.918108 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: -172.800 (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: 363 Temperature: 0.900000 Total energy: -1033.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.955965 (E_RNA) where: Base-Base interactions energy: -589.454 where: short stacking energy: -250.700 Base-Backbone interact. energy: -2.580 local terms energy: -262.922321 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: -178.200 (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: 363 Temperature: 0.950000 Total energy: -1038.500337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.500337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.300337 (E_RNA) where: Base-Base interactions energy: -594.404 where: short stacking energy: -251.495 Base-Backbone interact. energy: -0.114 local terms energy: -265.781833 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -71.343 Dist. restrs. and SS energy: -178.200 (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: 363 Temperature: 1.000000 Total energy: -1006.879113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.879113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.679113 (E_RNA) where: Base-Base interactions energy: -568.659 where: short stacking energy: -240.170 Base-Backbone interact. energy: -0.554 local terms energy: -259.466223 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: -178.200 (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: 363 Temperature: 1.050000 Total energy: -988.356319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.356319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.956319 (E_RNA) where: Base-Base interactions energy: -557.545 where: short stacking energy: -231.384 Base-Backbone interact. energy: -0.295 local terms energy: -254.115936 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: -176.400 (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: 363 Temperature: 1.100000 Total energy: -969.630521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.630521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430521 (E_RNA) where: Base-Base interactions energy: -545.070 where: short stacking energy: -227.240 Base-Backbone interact. energy: -1.623 local terms energy: -244.736932 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: -178.200 (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: 363 Temperature: 1.150000 Total energy: -958.001968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.001968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.001968 (E_RNA) where: Base-Base interactions energy: -534.063 where: short stacking energy: -228.564 Base-Backbone interact. energy: -0.262 local terms energy: -243.676914 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -953.130568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.130568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.730568 (E_RNA) where: Base-Base interactions energy: -540.638 where: short stacking energy: -227.700 Base-Backbone interact. energy: 0.194 local terms energy: -236.286665 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: -176.400 (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: 363 Temperature: 1.250000 Total energy: -918.440138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.440138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.440138 (E_RNA) where: Base-Base interactions energy: -505.487 where: short stacking energy: -203.942 Base-Backbone interact. energy: 0.795 local terms energy: -233.747969 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: -180.000 (S_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: 363 Temperature: 1.300000 Total energy: -928.724789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.724789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.724789 (E_RNA) where: Base-Base interactions energy: -527.153 where: short stacking energy: -209.309 Base-Backbone interact. energy: 2.866 local terms energy: -224.437900 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: -180.000 (S_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: 363 Temperature: 1.350000 Total energy: -869.767728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.767728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567728 (E_RNA) where: Base-Base interactions energy: -490.819 where: short stacking energy: -201.464 Base-Backbone interact. energy: 0.630 local terms energy: -201.379075 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: -178.200 (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: 364 Temperature: 0.900000 Total energy: -1030.758538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.758538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.358538 (E_RNA) where: Base-Base interactions energy: -590.330 where: short stacking energy: -241.360 Base-Backbone interact. energy: -2.515 local terms energy: -261.513524 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -176.400 (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: 364 Temperature: 0.950000 Total energy: -1036.089639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.089639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.089639 (E_RNA) where: Base-Base interactions energy: -579.904 where: short stacking energy: -255.971 Base-Backbone interact. energy: -0.214 local terms energy: -275.971639 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: -180.000 (S_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: 364 Temperature: 1.000000 Total energy: -994.824036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.824036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.024036 (E_RNA) where: Base-Base interactions energy: -565.122 where: short stacking energy: -240.102 Base-Backbone interact. energy: -0.603 local terms energy: -256.299377 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -989.524695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.524695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.924695 (E_RNA) where: Base-Base interactions energy: -565.909 where: short stacking energy: -240.664 Base-Backbone interact. energy: -1.569 local terms energy: -247.446163 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -976.993749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.993749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.393749 (E_RNA) where: Base-Base interactions energy: -554.710 where: short stacking energy: -235.825 Base-Backbone interact. energy: 0.794 local terms energy: -248.477667 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: -174.600 (S_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: 364 Temperature: 1.150000 Total energy: -946.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.993112 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -206.649 Base-Backbone interact. energy: 0.426 local terms energy: -226.587661 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -910.684918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.684918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.884918 (E_RNA) where: Base-Base interactions energy: -522.167 where: short stacking energy: -222.011 Base-Backbone interact. energy: -0.828 local terms energy: -214.889990 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -921.458958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.458958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.058958 (E_RNA) where: Base-Base interactions energy: -512.021 where: short stacking energy: -210.091 Base-Backbone interact. energy: -1.954 local terms energy: -231.084599 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: -176.400 (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: 364 Temperature: 1.300000 Total energy: -914.258772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.258772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.658772 (E_RNA) where: Base-Base interactions energy: -516.207 where: short stacking energy: -208.075 Base-Backbone interact. energy: 0.498 local terms energy: -223.950212 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: -174.600 (S_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: 364 Temperature: 1.350000 Total energy: -865.836255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.636255 (E_RNA) where: Base-Base interactions energy: -477.247 where: short stacking energy: -195.675 Base-Backbone interact. energy: -1.044 local terms energy: -218.345352 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -169.200 (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: 365 Temperature: 0.900000 Total energy: -1057.320142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.320142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.320142 (E_RNA) where: Base-Base interactions energy: -595.909 where: short stacking energy: -242.481 Base-Backbone interact. energy: -1.968 local terms energy: -279.442461 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: -180.000 (S_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: 365 Temperature: 0.950000 Total energy: -1017.502604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.502604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.502604 (E_RNA) where: Base-Base interactions energy: -574.028 where: short stacking energy: -240.209 Base-Backbone interact. energy: -1.968 local terms energy: -261.506795 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: -180.000 (S_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: 365 Temperature: 1.000000 Total energy: -1030.445996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.445996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.245996 (E_RNA) where: Base-Base interactions energy: -600.898 where: short stacking energy: -249.277 Base-Backbone interact. energy: -1.269 local terms energy: -250.079099 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: -178.200 (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: 365 Temperature: 1.050000 Total energy: -978.001716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.001716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.801716 (E_RNA) where: Base-Base interactions energy: -561.521 where: short stacking energy: -242.982 Base-Backbone interact. energy: 1.696 local terms energy: -239.977651 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: -178.200 (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: 365 Temperature: 1.100000 Total energy: -969.843704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.843704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.443704 (E_RNA) where: Base-Base interactions energy: -557.103 where: short stacking energy: -231.641 Base-Backbone interact. energy: -0.295 local terms energy: -236.045127 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: -176.400 (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: 365 Temperature: 1.150000 Total energy: -944.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.434016 (E_RNA) where: Base-Base interactions energy: -541.805 where: short stacking energy: -225.462 Base-Backbone interact. energy: 1.785 local terms energy: -229.413911 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -942.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.708036 (E_RNA) where: Base-Base interactions energy: -513.832 where: short stacking energy: -209.744 Base-Backbone interact. energy: -0.978 local terms energy: -256.898222 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -945.878632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.878632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.478632 (E_RNA) where: Base-Base interactions energy: -535.053 where: short stacking energy: -218.458 Base-Backbone interact. energy: -0.271 local terms energy: -234.155570 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: -176.400 (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: 365 Temperature: 1.300000 Total energy: -915.661270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.661270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.261270 (E_RNA) where: Base-Base interactions energy: -522.293 where: short stacking energy: -215.987 Base-Backbone interact. energy: -0.153 local terms energy: -216.814976 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: -176.400 (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: 365 Temperature: 1.350000 Total energy: -906.729780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.729780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.529780 (E_RNA) where: Base-Base interactions energy: -513.073 where: short stacking energy: -194.962 Base-Backbone interact. energy: -0.841 local terms energy: -214.616018 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: -178.200 (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: 366 Temperature: 0.900000 Total energy: -1030.338968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.338968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.938968 (E_RNA) where: Base-Base interactions energy: -582.458 where: short stacking energy: -246.145 Base-Backbone interact. energy: -0.769 local terms energy: -270.711946 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: -176.400 (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: 366 Temperature: 0.950000 Total energy: -1029.798384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.798384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.798384 (E_RNA) where: Base-Base interactions energy: -584.983 where: short stacking energy: -254.380 Base-Backbone interact. energy: -1.877 local terms energy: -262.938397 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: -180.000 (S_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: 366 Temperature: 1.000000 Total energy: -1012.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.387826 (E_RNA) where: Base-Base interactions energy: -579.173 where: short stacking energy: -240.034 Base-Backbone interact. energy: -1.573 local terms energy: -253.641993 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: -178.200 (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: 366 Temperature: 1.050000 Total energy: -1005.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.255619 (E_RNA) where: Base-Base interactions energy: -582.437 where: short stacking energy: -249.328 Base-Backbone interact. energy: -0.748 local terms energy: -248.070678 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -954.892351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.892351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.692351 (E_RNA) where: Base-Base interactions energy: -537.125 where: short stacking energy: -216.473 Base-Backbone interact. energy: -1.370 local terms energy: -238.196833 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: -178.200 (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: 366 Temperature: 1.150000 Total energy: -955.902392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.702392 (E_RNA) where: Base-Base interactions energy: -544.798 where: short stacking energy: -218.547 Base-Backbone interact. energy: -0.109 local terms energy: -232.795266 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: -178.200 (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: 366 Temperature: 1.200000 Total energy: -927.210307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.210307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.410307 (E_RNA) where: Base-Base interactions energy: -525.262 where: short stacking energy: -217.297 Base-Backbone interact. energy: -0.677 local terms energy: -228.472202 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -60.343 Dist. restrs. and SS energy: -172.800 (S_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: 366 Temperature: 1.250000 Total energy: -922.213321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.213321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.413321 (E_RNA) where: Base-Base interactions energy: -525.500 where: short stacking energy: -215.381 Base-Backbone interact. energy: 0.655 local terms energy: -224.567862 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: -172.800 (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: 366 Temperature: 1.300000 Total energy: -907.845663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.845663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.045663 (E_RNA) where: Base-Base interactions energy: -518.010 where: short stacking energy: -205.929 Base-Backbone interact. energy: -0.952 local terms energy: -216.083764 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: -172.800 (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: 366 Temperature: 1.350000 Total energy: -866.531581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.531581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.131581 (E_RNA) where: Base-Base interactions energy: -520.333 where: short stacking energy: -209.355 Base-Backbone interact. energy: 2.314 local terms energy: -172.111998 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: -176.400 (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: 367 Temperature: 0.900000 Total energy: -1039.119016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.119016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.119016 (E_RNA) where: Base-Base interactions energy: -593.723 where: short stacking energy: -257.428 Base-Backbone interact. energy: -0.006 local terms energy: -265.390369 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1029.079506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.079506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.879506 (E_RNA) where: Base-Base interactions energy: -577.259 where: short stacking energy: -248.962 Base-Backbone interact. energy: -1.315 local terms energy: -272.306018 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: -178.200 (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: 367 Temperature: 1.000000 Total energy: -1017.257352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.257352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.257352 (E_RNA) where: Base-Base interactions energy: -591.132 where: short stacking energy: -229.302 Base-Backbone interact. energy: -0.055 local terms energy: -246.069909 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -978.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.133289 (E_RNA) where: Base-Base interactions energy: -563.563 where: short stacking energy: -234.990 Base-Backbone interact. energy: -1.966 local terms energy: -232.604472 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -968.514063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.514063 (E_RNA) where: Base-Base interactions energy: -548.444 where: short stacking energy: -216.766 Base-Backbone interact. energy: 0.048 local terms energy: -240.117856 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -943.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.697965 (E_RNA) where: Base-Base interactions energy: -531.489 where: short stacking energy: -217.786 Base-Backbone interact. energy: 0.562 local terms energy: -234.770734 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: -178.200 (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: 367 Temperature: 1.200000 Total energy: -950.127420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.127420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.927420 (E_RNA) where: Base-Base interactions energy: -548.394 where: short stacking energy: -220.215 Base-Backbone interact. energy: -2.956 local terms energy: -220.577146 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -178.200 (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: -925.052544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.052544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.052544 (E_RNA) where: Base-Base interactions energy: -522.185 where: short stacking energy: -205.474 Base-Backbone interact. energy: -0.773 local terms energy: -231.094687 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: -171.000 (S_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: 367 Temperature: 1.300000 Total energy: -900.808755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.808755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.008755 (E_RNA) where: Base-Base interactions energy: -521.229 where: short stacking energy: -214.868 Base-Backbone interact. energy: -0.530 local terms energy: -206.249809 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: -172.800 (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: 367 Temperature: 1.350000 Total energy: -888.750170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.150170 (E_RNA) where: Base-Base interactions energy: -496.341 where: short stacking energy: -201.259 Base-Backbone interact. energy: -1.148 local terms energy: -216.661215 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1032.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.362125 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -250.660 Base-Backbone interact. energy: -2.392 local terms energy: -277.234757 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: -178.200 (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: 368 Temperature: 0.950000 Total energy: -1028.875350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.875350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.875350 (E_RNA) where: Base-Base interactions energy: -583.334 where: short stacking energy: -236.176 Base-Backbone interact. energy: -2.322 local terms energy: -263.219411 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -180.000 (S_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: 368 Temperature: 1.000000 Total energy: -994.990214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.990214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.790214 (E_RNA) where: Base-Base interactions energy: -560.326 where: short stacking energy: -234.133 Base-Backbone interact. energy: -2.047 local terms energy: -254.417234 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: -178.200 (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: 368 Temperature: 1.050000 Total energy: -1008.155810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.955810 (E_RNA) where: Base-Base interactions energy: -585.672 where: short stacking energy: -231.728 Base-Backbone interact. energy: -0.833 local terms energy: -243.451524 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: -178.200 (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: 368 Temperature: 1.100000 Total energy: -978.163444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.163444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.163444 (E_RNA) where: Base-Base interactions energy: -563.935 where: short stacking energy: -226.130 Base-Backbone interact. energy: -0.543 local terms energy: -233.684753 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: -180.000 (S_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: 368 Temperature: 1.150000 Total energy: -942.027327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.027327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.627327 (E_RNA) where: Base-Base interactions energy: -532.779 where: short stacking energy: -229.731 Base-Backbone interact. energy: 0.383 local terms energy: -233.230875 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: -176.400 (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: 368 Temperature: 1.200000 Total energy: -958.311032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.311032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.911032 (E_RNA) where: Base-Base interactions energy: -553.240 where: short stacking energy: -227.174 Base-Backbone interact. energy: -1.843 local terms energy: -226.828343 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: -176.400 (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: 368 Temperature: 1.250000 Total energy: -930.027243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.027243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.427243 (E_RNA) where: Base-Base interactions energy: -542.335 where: short stacking energy: -212.020 Base-Backbone interact. energy: -0.188 local terms energy: -212.903863 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: -174.600 (S_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: 368 Temperature: 1.300000 Total energy: -892.276720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.276720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.676720 (E_RNA) where: Base-Base interactions energy: -511.998 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.645 local terms energy: -205.033754 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: -174.600 (S_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: 368 Temperature: 1.350000 Total energy: -875.396108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.396108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.196108 (E_RNA) where: Base-Base interactions energy: -487.255 where: short stacking energy: -191.518 Base-Backbone interact. energy: -2.006 local terms energy: -207.934662 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: -178.200 (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: 369 Temperature: 0.900000 Total energy: -1027.899947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.899947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.699947 (E_RNA) where: Base-Base interactions energy: -585.093 where: short stacking energy: -248.996 Base-Backbone interact. energy: -1.027 local terms energy: -263.580662 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: -178.200 (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: 369 Temperature: 0.950000 Total energy: -1023.842816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.842816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.642816 (E_RNA) where: Base-Base interactions energy: -583.118 where: short stacking energy: -243.680 Base-Backbone interact. energy: 1.556 local terms energy: -264.080808 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: -178.200 (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: 369 Temperature: 1.000000 Total energy: -998.503138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.503138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.503138 (E_RNA) where: Base-Base interactions energy: -569.430 where: short stacking energy: -225.301 Base-Backbone interact. energy: 0.294 local terms energy: -249.366823 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -996.085090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.085090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.885090 (E_RNA) where: Base-Base interactions energy: -581.768 where: short stacking energy: -250.797 Base-Backbone interact. energy: -0.187 local terms energy: -235.929451 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: -178.200 (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: 369 Temperature: 1.100000 Total energy: -961.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.516072 (E_RNA) where: Base-Base interactions energy: -535.682 where: short stacking energy: -223.210 Base-Backbone interact. energy: -0.136 local terms energy: -250.698775 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: -174.600 (S_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: 369 Temperature: 1.150000 Total energy: -965.149118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.149118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.949118 (E_RNA) where: Base-Base interactions energy: -546.226 where: short stacking energy: -219.863 Base-Backbone interact. energy: -1.109 local terms energy: -239.614935 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: -178.200 (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: 369 Temperature: 1.200000 Total energy: -949.011616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.011616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.011616 (E_RNA) where: Base-Base interactions energy: -547.154 where: short stacking energy: -240.743 Base-Backbone interact. energy: 2.684 local terms energy: -224.541936 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -928.648643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.648643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.248643 (E_RNA) where: Base-Base interactions energy: -529.527 where: short stacking energy: -226.508 Base-Backbone interact. energy: -0.284 local terms energy: -222.437642 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: -176.400 (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: 369 Temperature: 1.300000 Total energy: -912.709473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.709473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.509473 (E_RNA) where: Base-Base interactions energy: -513.642 where: short stacking energy: -213.341 Base-Backbone interact. energy: -2.158 local terms energy: -218.709118 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -178.200 (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: 369 Temperature: 1.350000 Total energy: -877.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.389902 (E_RNA) where: Base-Base interactions energy: -487.398 where: short stacking energy: -196.967 Base-Backbone interact. energy: -0.846 local terms energy: -216.145890 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: -172.800 (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: 370 Temperature: 0.900000 Total energy: -1028.369940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.369940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.369940 (E_RNA) where: Base-Base interactions energy: -590.098 where: short stacking energy: -238.458 Base-Backbone interact. energy: -1.924 local terms energy: -256.347970 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1011.937822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.937822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.937822 (E_RNA) where: Base-Base interactions energy: -577.720 where: short stacking energy: -244.013 Base-Backbone interact. energy: 0.001 local terms energy: -254.218945 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1012.064827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.064827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.864827 (E_RNA) where: Base-Base interactions energy: -578.656 where: short stacking energy: -254.136 Base-Backbone interact. energy: -1.388 local terms energy: -253.821049 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: -178.200 (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: 370 Temperature: 1.050000 Total energy: -1000.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.611761 (E_RNA) where: Base-Base interactions energy: -559.090 where: short stacking energy: -230.689 Base-Backbone interact. energy: 0.377 local terms energy: -261.899014 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: -180.000 (S_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: 370 Temperature: 1.100000 Total energy: -963.535299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.535299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.735299 (E_RNA) where: Base-Base interactions energy: -547.621 where: short stacking energy: -227.313 Base-Backbone interact. energy: 0.569 local terms energy: -243.682571 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -951.410242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.410242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.410242 (E_RNA) where: Base-Base interactions energy: -540.477 where: short stacking energy: -218.112 Base-Backbone interact. energy: -0.816 local terms energy: -239.116590 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -939.010472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.010472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.210472 (E_RNA) where: Base-Base interactions energy: -537.841 where: short stacking energy: -212.953 Base-Backbone interact. energy: -0.031 local terms energy: -228.337921 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -944.478489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.478489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.878489 (E_RNA) where: Base-Base interactions energy: -536.016 where: short stacking energy: -218.553 Base-Backbone interact. energy: -0.331 local terms energy: -233.530863 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: -174.600 (S_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: 370 Temperature: 1.300000 Total energy: -906.439757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.439757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.839757 (E_RNA) where: Base-Base interactions energy: -518.109 where: short stacking energy: -212.853 Base-Backbone interact. energy: -0.448 local terms energy: -213.283291 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: -174.600 (S_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: 370 Temperature: 1.350000 Total energy: -869.971658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.971658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.371658 (E_RNA) where: Base-Base interactions energy: -493.812 where: short stacking energy: -185.823 Base-Backbone interact. energy: 4.118 local terms energy: -205.678001 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1043.622086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.622086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.422086 (E_RNA) where: Base-Base interactions energy: -599.671 where: short stacking energy: -253.544 Base-Backbone interact. energy: -0.024 local terms energy: -265.727487 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: -178.200 (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: 371 Temperature: 0.950000 Total energy: -1019.924388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.924388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.724388 (E_RNA) where: Base-Base interactions energy: -578.671 where: short stacking energy: -246.815 Base-Backbone interact. energy: -0.943 local terms energy: -262.110526 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -178.200 (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: 371 Temperature: 1.000000 Total energy: -990.296908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.296908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.296908 (E_RNA) where: Base-Base interactions energy: -563.812 where: short stacking energy: -234.340 Base-Backbone interact. energy: -0.826 local terms energy: -245.658440 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -991.878151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.878151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.078151 (E_RNA) where: Base-Base interactions energy: -573.249 where: short stacking energy: -240.939 Base-Backbone interact. energy: -0.138 local terms energy: -245.691551 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: -172.800 (S_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: 371 Temperature: 1.100000 Total energy: -976.927615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.927615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.727615 (E_RNA) where: Base-Base interactions energy: -574.801 where: short stacking energy: -232.640 Base-Backbone interact. energy: 0.369 local terms energy: -224.295275 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: -178.200 (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: 371 Temperature: 1.150000 Total energy: -942.465537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.065537 (E_RNA) where: Base-Base interactions energy: -539.895 where: short stacking energy: -222.600 Base-Backbone interact. energy: -1.957 local terms energy: -224.213732 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: -176.400 (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: 371 Temperature: 1.200000 Total energy: -917.042217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.042217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.042217 (E_RNA) where: Base-Base interactions energy: -537.469 where: short stacking energy: -212.119 Base-Backbone interact. energy: 0.760 local terms energy: -209.333405 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -934.079477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.079477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.479477 (E_RNA) where: Base-Base interactions energy: -533.854 where: short stacking energy: -214.566 Base-Backbone interact. energy: -0.837 local terms energy: -224.787712 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: -174.600 (S_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: 371 Temperature: 1.300000 Total energy: -903.140729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.140729 (E_RNA) where: Base-Base interactions energy: -502.413 where: short stacking energy: -197.162 Base-Backbone interact. energy: -0.941 local terms energy: -219.785817 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: -180.000 (S_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: 371 Temperature: 1.350000 Total energy: -835.602979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.602979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.802979 (E_RNA) where: Base-Base interactions energy: -480.973 where: short stacking energy: -182.704 Base-Backbone interact. energy: 0.168 local terms energy: -190.998213 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: -163.800 (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: 372 Temperature: 0.900000 Total energy: -1046.550625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.550625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.550625 (E_RNA) where: Base-Base interactions energy: -595.908 where: short stacking energy: -245.130 Base-Backbone interact. energy: -2.023 local terms energy: -268.619644 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -73.132 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1010.332137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.332137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.132137 (E_RNA) where: Base-Base interactions energy: -583.814 where: short stacking energy: -240.110 Base-Backbone interact. energy: -1.032 local terms energy: -247.286323 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: -178.200 (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: 372 Temperature: 1.000000 Total energy: -1006.889662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.889662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.689662 (E_RNA) where: Base-Base interactions energy: -574.718 where: short stacking energy: -237.619 Base-Backbone interact. energy: -0.014 local terms energy: -253.957124 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -178.200 (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: 372 Temperature: 1.050000 Total energy: -976.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.243700 (E_RNA) where: Base-Base interactions energy: -551.234 where: short stacking energy: -231.228 Base-Backbone interact. energy: 0.101 local terms energy: -247.111206 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: -178.200 (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: 372 Temperature: 1.100000 Total energy: -987.315560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.315560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.115560 (E_RNA) where: Base-Base interactions energy: -566.324 where: short stacking energy: -239.100 Base-Backbone interact. energy: -0.316 local terms energy: -242.474762 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: -178.200 (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: 372 Temperature: 1.150000 Total energy: -963.666641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.666641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.666641 (E_RNA) where: Base-Base interactions energy: -553.773 where: short stacking energy: -230.693 Base-Backbone interact. energy: -1.195 local terms energy: -228.699154 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -942.637605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.637605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.237605 (E_RNA) where: Base-Base interactions energy: -529.953 where: short stacking energy: -230.410 Base-Backbone interact. energy: 0.815 local terms energy: -237.099408 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: -176.400 (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: 372 Temperature: 1.250000 Total energy: -919.740955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.740955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.540955 (E_RNA) where: Base-Base interactions energy: -534.166 where: short stacking energy: -217.189 Base-Backbone interact. energy: 5.607 local terms energy: -212.982633 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: -178.200 (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: 372 Temperature: 1.300000 Total energy: -894.419938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.419938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.219938 (E_RNA) where: Base-Base interactions energy: -520.089 where: short stacking energy: -210.164 Base-Backbone interact. energy: -2.344 local terms energy: -193.787464 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -178.200 (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: 372 Temperature: 1.350000 Total energy: -844.807274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.807274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.407274 (E_RNA) where: Base-Base interactions energy: -475.943 where: short stacking energy: -180.893 Base-Backbone interact. energy: -1.533 local terms energy: -199.931164 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: -167.400 (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: 373 Temperature: 0.900000 Total energy: -1035.735798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.735798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.735798 (E_RNA) where: Base-Base interactions energy: -582.671 where: short stacking energy: -240.625 Base-Backbone interact. energy: -1.402 local terms energy: -271.663073 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1012.712151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.712151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.912151 (E_RNA) where: Base-Base interactions energy: -593.765 where: short stacking energy: -235.636 Base-Backbone interact. energy: 0.566 local terms energy: -246.712754 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1015.341930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.341930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.341930 (E_RNA) where: Base-Base interactions energy: -562.716 where: short stacking energy: -244.901 Base-Backbone interact. energy: -1.220 local terms energy: -271.405515 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -74.550 Dist. restrs. and SS energy: -180.000 (S_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: 373 Temperature: 1.050000 Total energy: -995.605075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.605075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.405075 (E_RNA) where: Base-Base interactions energy: -563.671 where: short stacking energy: -232.907 Base-Backbone interact. energy: -1.505 local terms energy: -252.229057 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -178.200 (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: 373 Temperature: 1.100000 Total energy: -964.669825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.669825 (E_RNA) where: Base-Base interactions energy: -541.352 where: short stacking energy: -223.208 Base-Backbone interact. energy: -0.274 local terms energy: -243.044072 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: -180.000 (S_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: 373 Temperature: 1.150000 Total energy: -964.682524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.682524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.482524 (E_RNA) where: Base-Base interactions energy: -548.573 where: short stacking energy: -227.576 Base-Backbone interact. energy: -0.825 local terms energy: -237.084415 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: -178.200 (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: 373 Temperature: 1.200000 Total energy: -942.097881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.097881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.897881 (E_RNA) where: Base-Base interactions energy: -535.587 where: short stacking energy: -222.813 Base-Backbone interact. energy: 2.091 local terms energy: -239.401936 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: -169.200 (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: 373 Temperature: 1.250000 Total energy: -914.937423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.937423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.537423 (E_RNA) where: Base-Base interactions energy: -509.048 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.616 local terms energy: -228.874238 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: -176.400 (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: 373 Temperature: 1.300000 Total energy: -879.880143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.880143 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.458 local terms energy: -212.329490 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: -180.000 (S_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: 373 Temperature: 1.350000 Total energy: -865.158954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.158954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.358954 (E_RNA) where: Base-Base interactions energy: -483.222 where: short stacking energy: -212.753 Base-Backbone interact. energy: -0.606 local terms energy: -208.530729 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: -172.800 (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: 374 Temperature: 0.900000 Total energy: -1033.060359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.060359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.460359 (E_RNA) where: Base-Base interactions energy: -600.503 where: short stacking energy: -246.962 Base-Backbone interact. energy: -1.343 local terms energy: -256.613725 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1049.278522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.278522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.278522 (E_RNA) where: Base-Base interactions energy: -609.155 where: short stacking energy: -249.520 Base-Backbone interact. energy: -1.194 local terms energy: -258.929747 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1012.477793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.477793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.477793 (E_RNA) where: Base-Base interactions energy: -566.046 where: short stacking energy: -251.075 Base-Backbone interact. energy: -0.563 local terms energy: -265.868346 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -995.382586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.382586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.982586 (E_RNA) where: Base-Base interactions energy: -559.566 where: short stacking energy: -225.520 Base-Backbone interact. energy: -1.718 local terms energy: -257.698948 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: -176.400 (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: 374 Temperature: 1.100000 Total energy: -985.400066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.400066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.200066 (E_RNA) where: Base-Base interactions energy: -556.681 where: short stacking energy: -225.988 Base-Backbone interact. energy: -0.629 local terms energy: -249.890145 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -70.371 Dist. restrs. and SS energy: -178.200 (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: 374 Temperature: 1.150000 Total energy: -977.925144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.925144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.725144 (E_RNA) where: Base-Base interactions energy: -552.323 where: short stacking energy: -227.841 Base-Backbone interact. energy: 1.233 local terms energy: -248.635429 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -72.179 Dist. restrs. and SS energy: -178.200 (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: 374 Temperature: 1.200000 Total energy: -910.389414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.389414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.989414 (E_RNA) where: Base-Base interactions energy: -510.739 where: short stacking energy: -201.113 Base-Backbone interact. energy: 0.722 local terms energy: -223.972731 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: -176.400 (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: 374 Temperature: 1.250000 Total energy: -914.647964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.647964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.247964 (E_RNA) where: Base-Base interactions energy: -502.712 where: short stacking energy: -190.942 Base-Backbone interact. energy: 0.057 local terms energy: -235.592870 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: -176.400 (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: 374 Temperature: 1.300000 Total energy: -905.944666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.944666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.544666 (E_RNA) where: Base-Base interactions energy: -513.208 where: short stacking energy: -199.360 Base-Backbone interact. energy: 0.284 local terms energy: -216.621135 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -884.672956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.672956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.472956 (E_RNA) where: Base-Base interactions energy: -510.996 where: short stacking energy: -206.125 Base-Backbone interact. energy: 0.628 local terms energy: -196.104599 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: -178.200 (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: 375 Temperature: 0.900000 Total energy: -1045.892609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.892609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.892609 (E_RNA) where: Base-Base interactions energy: -587.712 where: short stacking energy: -253.335 Base-Backbone interact. energy: -1.858 local terms energy: -276.322277 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1067.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.110640 (E_RNA) where: Base-Base interactions energy: -617.567 where: short stacking energy: -251.077 Base-Backbone interact. energy: -2.172 local terms energy: -267.371766 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: -180.000 (S_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: 375 Temperature: 1.000000 Total energy: -1007.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.079017 (E_RNA) where: Base-Base interactions energy: -581.559 where: short stacking energy: -245.966 Base-Backbone interact. energy: -1.614 local terms energy: -245.906478 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: -178.200 (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: 375 Temperature: 1.050000 Total energy: -1000.713728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.713728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.713728 (E_RNA) where: Base-Base interactions energy: -569.360 where: short stacking energy: -234.658 Base-Backbone interact. energy: -0.232 local terms energy: -251.121173 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -973.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.299280 (E_RNA) where: Base-Base interactions energy: -560.563 where: short stacking energy: -222.280 Base-Backbone interact. energy: -0.877 local terms energy: -240.859084 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: -171.000 (S_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: 375 Temperature: 1.150000 Total energy: -972.360913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.360913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.360913 (E_RNA) where: Base-Base interactions energy: -555.791 where: short stacking energy: -237.821 Base-Backbone interact. energy: -0.255 local terms energy: -245.314990 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -935.656460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.656460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.456460 (E_RNA) where: Base-Base interactions energy: -534.031 where: short stacking energy: -220.185 Base-Backbone interact. energy: 3.655 local terms energy: -227.080192 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: -178.200 (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: 375 Temperature: 1.250000 Total energy: -941.561083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.561083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.361083 (E_RNA) where: Base-Base interactions energy: -549.769 where: short stacking energy: -218.204 Base-Backbone interact. energy: -0.120 local terms energy: -213.472403 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: -178.200 (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: 375 Temperature: 1.300000 Total energy: -912.986881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.986881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.986881 (E_RNA) where: Base-Base interactions energy: -508.262 where: short stacking energy: -214.702 Base-Backbone interact. energy: 6.354 local terms energy: -231.078930 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: -180.000 (S_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: 375 Temperature: 1.350000 Total energy: -872.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.640538 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -197.776 Base-Backbone interact. energy: -1.099 local terms energy: -206.890362 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1078.879377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.879377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.879377 (E_RNA) where: Base-Base interactions energy: -639.803 where: short stacking energy: -245.214 Base-Backbone interact. energy: -2.537 local terms energy: -256.539560 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1021.970811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.970811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.170811 (E_RNA) where: Base-Base interactions energy: -575.878 where: short stacking energy: -245.101 Base-Backbone interact. energy: -2.596 local terms energy: -270.696289 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1010.169497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.169497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.169497 (E_RNA) where: Base-Base interactions energy: -586.509 where: short stacking energy: -251.314 Base-Backbone interact. energy: -1.590 local terms energy: -242.070726 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: -180.000 (S_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: 376 Temperature: 1.050000 Total energy: -991.818366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.818366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.418366 (E_RNA) where: Base-Base interactions energy: -557.279 where: short stacking energy: -231.323 Base-Backbone interact. energy: -2.431 local terms energy: -255.708765 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: -176.400 (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: 376 Temperature: 1.100000 Total energy: -983.218649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.218649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.418649 (E_RNA) where: Base-Base interactions energy: -556.941 where: short stacking energy: -226.547 Base-Backbone interact. energy: 0.163 local terms energy: -253.640240 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -950.960090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.960090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.960090 (E_RNA) where: Base-Base interactions energy: -534.990 where: short stacking energy: -209.010 Base-Backbone interact. energy: -1.656 local terms energy: -234.314531 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -952.380742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.380742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.980742 (E_RNA) where: Base-Base interactions energy: -548.141 where: short stacking energy: -221.438 Base-Backbone interact. energy: -0.508 local terms energy: -236.331938 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -167.400 (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: 376 Temperature: 1.250000 Total energy: -932.404297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.404297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.004297 (E_RNA) where: Base-Base interactions energy: -534.448 where: short stacking energy: -213.695 Base-Backbone interact. energy: -1.510 local terms energy: -220.047063 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: -176.400 (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: 376 Temperature: 1.300000 Total energy: -913.830380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.830380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.030380 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -209.980 Base-Backbone interact. energy: -1.140 local terms energy: -228.419272 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: -172.800 (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: 376 Temperature: 1.350000 Total energy: -888.282218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.082218 (E_RNA) where: Base-Base interactions energy: -515.941 where: short stacking energy: -203.712 Base-Backbone interact. energy: -2.250 local terms energy: -191.891492 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -178.200 (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: 377 Temperature: 0.900000 Total energy: -1070.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.881025 (E_RNA) where: Base-Base interactions energy: -634.040 where: short stacking energy: -248.086 Base-Backbone interact. energy: -2.866 local terms energy: -256.974453 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: -176.400 (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: 377 Temperature: 0.950000 Total energy: -1032.708922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.708922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.508922 (E_RNA) where: Base-Base interactions energy: -594.209 where: short stacking energy: -260.998 Base-Backbone interact. energy: -1.309 local terms energy: -267.991016 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: -169.200 (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: 377 Temperature: 1.000000 Total energy: -999.434756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.434756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.234756 (E_RNA) where: Base-Base interactions energy: -568.514 where: short stacking energy: -233.037 Base-Backbone interact. energy: -2.762 local terms energy: -249.958323 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -68.716 Dist. restrs. and SS energy: -178.200 (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: 377 Temperature: 1.050000 Total energy: -1004.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.175959 (E_RNA) where: Base-Base interactions energy: -579.075 where: short stacking energy: -254.141 Base-Backbone interact. energy: 1.266 local terms energy: -250.366831 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: -176.400 (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: 377 Temperature: 1.100000 Total energy: -994.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.573113 (E_RNA) where: Base-Base interactions energy: -586.116 where: short stacking energy: -250.503 Base-Backbone interact. energy: 1.572 local terms energy: -232.029401 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: -178.200 (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: 377 Temperature: 1.150000 Total energy: -954.803276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.803276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.403276 (E_RNA) where: Base-Base interactions energy: -541.191 where: short stacking energy: -222.705 Base-Backbone interact. energy: 0.656 local terms energy: -237.868796 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -176.400 (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: 377 Temperature: 1.200000 Total energy: -918.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.889785 (E_RNA) where: Base-Base interactions energy: -520.748 where: short stacking energy: -221.795 Base-Backbone interact. energy: -0.045 local terms energy: -219.096212 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: -178.200 (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: 377 Temperature: 1.250000 Total energy: -934.049156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.049156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.049156 (E_RNA) where: Base-Base interactions energy: -530.144 where: short stacking energy: -226.995 Base-Backbone interact. energy: -0.288 local terms energy: -223.617207 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: -180.000 (S_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: 377 Temperature: 1.300000 Total energy: -904.549943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.549943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.549943 (E_RNA) where: Base-Base interactions energy: -508.603 where: short stacking energy: -203.394 Base-Backbone interact. energy: 2.084 local terms energy: -227.031604 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -882.920361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.920361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.320361 (E_RNA) where: Base-Base interactions energy: -488.360 where: short stacking energy: -188.297 Base-Backbone interact. energy: -0.960 local terms energy: -219.000487 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1078.881527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.881527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.881527 (E_RNA) where: Base-Base interactions energy: -630.164 where: short stacking energy: -246.592 Base-Backbone interact. energy: -1.494 local terms energy: -267.224301 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1016.231769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.231769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.631769 (E_RNA) where: Base-Base interactions energy: -597.639 where: short stacking energy: -252.295 Base-Backbone interact. energy: 0.211 local terms energy: -244.203847 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1023.096320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.096320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.896320 (E_RNA) where: Base-Base interactions energy: -591.126 where: short stacking energy: -248.020 Base-Backbone interact. energy: -2.259 local terms energy: -251.512098 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: -178.200 (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: 378 Temperature: 1.050000 Total energy: -1006.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.422069 (E_RNA) where: Base-Base interactions energy: -562.446 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.101 local terms energy: -263.875570 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -180.000 (S_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: 378 Temperature: 1.100000 Total energy: -980.522468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.522468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.322468 (E_RNA) where: Base-Base interactions energy: -546.603 where: short stacking energy: -228.153 Base-Backbone interact. energy: 2.377 local terms energy: -258.096474 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: -178.200 (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: 378 Temperature: 1.150000 Total energy: -963.392580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.392580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.992580 (E_RNA) where: Base-Base interactions energy: -555.109 where: short stacking energy: -227.580 Base-Backbone interact. energy: -1.505 local terms energy: -230.379494 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: -176.400 (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: 378 Temperature: 1.200000 Total energy: -921.031642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.031642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.631642 (E_RNA) where: Base-Base interactions energy: -520.673 where: short stacking energy: -213.836 Base-Backbone interact. energy: -0.553 local terms energy: -223.405772 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: -176.400 (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: 378 Temperature: 1.250000 Total energy: -927.830721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.830721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.430721 (E_RNA) where: Base-Base interactions energy: -540.120 where: short stacking energy: -218.506 Base-Backbone interact. energy: -0.054 local terms energy: -211.256272 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: -176.400 (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: 378 Temperature: 1.300000 Total energy: -901.940034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.940034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.540034 (E_RNA) where: Base-Base interactions energy: -510.870 where: short stacking energy: -207.174 Base-Backbone interact. energy: -1.085 local terms energy: -213.584896 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: -176.400 (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: 378 Temperature: 1.350000 Total energy: -873.018991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.018991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.818991 (E_RNA) where: Base-Base interactions energy: -494.223 where: short stacking energy: -206.005 Base-Backbone interact. energy: -1.409 local terms energy: -199.187394 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: -178.200 (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: 379 Temperature: 0.900000 Total energy: -1088.026792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.026792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.026792 (E_RNA) where: Base-Base interactions energy: -633.375 where: short stacking energy: -253.658 Base-Backbone interact. energy: -2.837 local terms energy: -271.815010 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1054.226369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.226369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.626369 (E_RNA) where: Base-Base interactions energy: -607.825 where: short stacking energy: -246.526 Base-Backbone interact. energy: 0.176 local terms energy: -271.976932 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1018.413343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.413343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.213343 (E_RNA) where: Base-Base interactions energy: -569.499 where: short stacking energy: -254.194 Base-Backbone interact. energy: -1.246 local terms energy: -269.467642 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -71.721 Dist. restrs. and SS energy: -178.200 (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: 379 Temperature: 1.050000 Total energy: -1014.683188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.683188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.683188 (E_RNA) where: Base-Base interactions energy: -575.605 where: short stacking energy: -250.265 Base-Backbone interact. energy: -1.359 local terms energy: -257.719365 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: -180.000 (S_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: 379 Temperature: 1.100000 Total energy: -973.883007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.883007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.683007 (E_RNA) where: Base-Base interactions energy: -556.894 where: short stacking energy: -219.334 Base-Backbone interact. energy: -1.741 local terms energy: -237.047723 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: -178.200 (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: 379 Temperature: 1.150000 Total energy: -965.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.369620 (E_RNA) where: Base-Base interactions energy: -556.905 where: short stacking energy: -224.705 Base-Backbone interact. energy: -0.142 local terms energy: -228.323016 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -946.986836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.986836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.986836 (E_RNA) where: Base-Base interactions energy: -549.923 where: short stacking energy: -213.621 Base-Backbone interact. energy: 0.818 local terms energy: -217.881720 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -912.604952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.604952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.004952 (E_RNA) where: Base-Base interactions energy: -512.677 where: short stacking energy: -190.860 Base-Backbone interact. energy: -1.378 local terms energy: -223.949108 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: -174.600 (S_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: 379 Temperature: 1.300000 Total energy: -891.502262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.502262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.902262 (E_RNA) where: Base-Base interactions energy: -528.701 where: short stacking energy: -216.846 Base-Backbone interact. energy: -0.648 local terms energy: -187.553948 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: -174.600 (S_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: 379 Temperature: 1.350000 Total energy: -857.360927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.360927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.560927 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -191.923 Base-Backbone interact. energy: -0.901 local terms energy: -193.764395 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: -172.800 (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: 380 Temperature: 0.900000 Total energy: -1086.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.284705 (E_RNA) where: Base-Base interactions energy: -643.391 where: short stacking energy: -254.617 Base-Backbone interact. energy: -2.262 local terms energy: -264.631863 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: -176.400 (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: 380 Temperature: 0.950000 Total energy: -1033.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.013945 (E_RNA) where: Base-Base interactions energy: -607.179 where: short stacking energy: -252.793 Base-Backbone interact. energy: -1.255 local terms energy: -250.579509 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -1003.601342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.601342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.401342 (E_RNA) where: Base-Base interactions energy: -560.135 where: short stacking energy: -236.314 Base-Backbone interact. energy: -0.484 local terms energy: -264.782092 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: -178.200 (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: 380 Temperature: 1.050000 Total energy: -1012.987319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.987319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.787319 (E_RNA) where: Base-Base interactions energy: -583.584 where: short stacking energy: -243.779 Base-Backbone interact. energy: -0.911 local terms energy: -250.291605 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: -178.200 (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: 380 Temperature: 1.100000 Total energy: -972.362319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.362319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.162319 (E_RNA) where: Base-Base interactions energy: -544.166 where: short stacking energy: -223.617 Base-Backbone interact. energy: -1.257 local terms energy: -248.739849 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: -178.200 (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: 380 Temperature: 1.150000 Total energy: -947.903898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.903898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.903898 (E_RNA) where: Base-Base interactions energy: -553.773 where: short stacking energy: -220.677 Base-Backbone interact. energy: -1.006 local terms energy: -213.124347 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: -180.000 (S_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: 380 Temperature: 1.200000 Total energy: -953.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.605282 (E_RNA) where: Base-Base interactions energy: -551.623 where: short stacking energy: -220.783 Base-Backbone interact. energy: -0.602 local terms energy: -228.380108 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -936.853042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.853042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.653042 (E_RNA) where: Base-Base interactions energy: -536.676 where: short stacking energy: -221.253 Base-Backbone interact. energy: -0.015 local terms energy: -221.962593 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -879.267974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.267974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.067974 (E_RNA) where: Base-Base interactions energy: -481.681 where: short stacking energy: -185.715 Base-Backbone interact. energy: -0.652 local terms energy: -218.735455 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: -178.200 (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: 380 Temperature: 1.350000 Total energy: -854.316342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.316342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.316342 (E_RNA) where: Base-Base interactions energy: -485.910 where: short stacking energy: -192.335 Base-Backbone interact. energy: -0.365 local terms energy: -197.040829 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1077.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.674494 (E_RNA) where: Base-Base interactions energy: -630.591 where: short stacking energy: -254.347 Base-Backbone interact. energy: 0.654 local terms energy: -269.737789 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: -178.200 (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: 381 Temperature: 0.950000 Total energy: -1038.546662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.546662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.746662 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -249.325 Base-Backbone interact. energy: -0.394 local terms energy: -273.813746 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -999.490129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.490129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.290129 (E_RNA) where: Base-Base interactions energy: -579.567 where: short stacking energy: -247.107 Base-Backbone interact. energy: -0.211 local terms energy: -241.512165 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: -178.200 (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: 381 Temperature: 1.050000 Total energy: -989.617501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.617501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.417501 (E_RNA) where: Base-Base interactions energy: -562.114 where: short stacking energy: -234.507 Base-Backbone interact. energy: -0.434 local terms energy: -248.869799 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: -178.200 (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: 381 Temperature: 1.100000 Total energy: -971.969000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.969000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.369000 (E_RNA) where: Base-Base interactions energy: -560.286 where: short stacking energy: -226.116 Base-Backbone interact. energy: -1.826 local terms energy: -235.256655 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: -174.600 (S_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: 381 Temperature: 1.150000 Total energy: -965.658917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.658917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.458917 (E_RNA) where: Base-Base interactions energy: -549.605 where: short stacking energy: -220.643 Base-Backbone interact. energy: -2.017 local terms energy: -235.836535 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: -178.200 (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: 381 Temperature: 1.200000 Total energy: -928.611754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.611754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.211754 (E_RNA) where: Base-Base interactions energy: -533.458 where: short stacking energy: -208.722 Base-Backbone interact. energy: -1.882 local terms energy: -216.871095 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: -176.400 (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: 381 Temperature: 1.250000 Total energy: -924.440183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.440183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.840183 (E_RNA) where: Base-Base interactions energy: -545.348 where: short stacking energy: -229.144 Base-Backbone interact. energy: -0.303 local terms energy: -204.189747 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: -174.600 (S_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: 381 Temperature: 1.300000 Total energy: -894.781873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.781873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.781873 (E_RNA) where: Base-Base interactions energy: -508.857 where: short stacking energy: -206.079 Base-Backbone interact. energy: -0.708 local terms energy: -205.216904 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -180.000 (S_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: 381 Temperature: 1.350000 Total energy: -864.457510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.457510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.057510 (E_RNA) where: Base-Base interactions energy: -485.037 where: short stacking energy: -185.270 Base-Backbone interact. energy: -1.535 local terms energy: -201.485528 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: -176.400 (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: 382 Temperature: 0.900000 Total energy: -1075.852770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.852770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.652770 (E_RNA) where: Base-Base interactions energy: -637.836 where: short stacking energy: -267.910 Base-Backbone interact. energy: -2.286 local terms energy: -257.531362 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: -178.200 (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: 382 Temperature: 0.950000 Total energy: -1043.143197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.143197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.543197 (E_RNA) where: Base-Base interactions energy: -599.743 where: short stacking energy: -255.641 Base-Backbone interact. energy: -3.548 local terms energy: -265.252013 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: -174.600 (S_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: 382 Temperature: 1.000000 Total energy: -1012.833208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.833208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.633208 (E_RNA) where: Base-Base interactions energy: -565.651 where: short stacking energy: -247.024 Base-Backbone interact. energy: -1.257 local terms energy: -267.724554 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: -178.200 (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: 382 Temperature: 1.050000 Total energy: -981.099702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.099702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.899702 (E_RNA) where: Base-Base interactions energy: -563.555 where: short stacking energy: -216.228 Base-Backbone interact. energy: 0.923 local terms energy: -240.267363 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: -178.200 (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: 382 Temperature: 1.100000 Total energy: -969.890433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.890433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.890433 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -236.328 Base-Backbone interact. energy: -0.261 local terms energy: -245.802803 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: -171.000 (S_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: 382 Temperature: 1.150000 Total energy: -951.177799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.177799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.777799 (E_RNA) where: Base-Base interactions energy: -555.535 where: short stacking energy: -236.388 Base-Backbone interact. energy: 0.072 local terms energy: -228.315683 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: -167.400 (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: 382 Temperature: 1.200000 Total energy: -940.571190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.571190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.571190 (E_RNA) where: Base-Base interactions energy: -552.990 where: short stacking energy: -225.755 Base-Backbone interact. energy: 0.809 local terms energy: -217.390235 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -912.762937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.762937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.162937 (E_RNA) where: Base-Base interactions energy: -517.156 where: short stacking energy: -205.862 Base-Backbone interact. energy: -2.010 local terms energy: -218.996641 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: -174.600 (S_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: 382 Temperature: 1.300000 Total energy: -890.202792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.202792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.002792 (E_RNA) where: Base-Base interactions energy: -513.125 where: short stacking energy: -202.157 Base-Backbone interact. energy: -1.229 local terms energy: -206.649228 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: -169.200 (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: 382 Temperature: 1.350000 Total energy: -865.577682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.577682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.777682 (E_RNA) where: Base-Base interactions energy: -487.596 where: short stacking energy: -181.834 Base-Backbone interact. energy: -1.552 local terms energy: -203.629641 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -172.800 (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: 383 Temperature: 0.900000 Total energy: -1068.150710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.150710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.150710 (E_RNA) where: Base-Base interactions energy: -627.366 where: short stacking energy: -262.142 Base-Backbone interact. energy: -1.487 local terms energy: -259.298435 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1028.834901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.834901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.634901 (E_RNA) where: Base-Base interactions energy: -594.817 where: short stacking energy: -229.136 Base-Backbone interact. energy: -0.722 local terms energy: -255.095696 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: -178.200 (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: 383 Temperature: 1.000000 Total energy: -1002.339491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.339491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.339491 (E_RNA) where: Base-Base interactions energy: -576.515 where: short stacking energy: -243.010 Base-Backbone interact. energy: -0.573 local terms energy: -245.250745 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: -180.000 (S_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: 383 Temperature: 1.050000 Total energy: -1006.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.616421 (E_RNA) where: Base-Base interactions energy: -578.915 where: short stacking energy: -242.995 Base-Backbone interact. energy: -0.158 local terms energy: -249.543133 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -62.492 Dist. restrs. and SS energy: -178.200 (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: 383 Temperature: 1.100000 Total energy: -961.309325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.309325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.909325 (E_RNA) where: Base-Base interactions energy: -544.822 where: short stacking energy: -226.252 Base-Backbone interact. energy: -0.616 local terms energy: -239.471207 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: -176.400 (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: 383 Temperature: 1.150000 Total energy: -965.259077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.259077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.259077 (E_RNA) where: Base-Base interactions energy: -573.745 where: short stacking energy: -240.402 Base-Backbone interact. energy: -1.346 local terms energy: -219.168142 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: -171.000 (S_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: 383 Temperature: 1.200000 Total energy: -922.926967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.926967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.326967 (E_RNA) where: Base-Base interactions energy: -507.709 where: short stacking energy: -198.615 Base-Backbone interact. energy: -0.435 local terms energy: -240.183598 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -918.808898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.808898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.408898 (E_RNA) where: Base-Base interactions energy: -527.056 where: short stacking energy: -218.804 Base-Backbone interact. energy: -0.415 local terms energy: -214.936905 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -176.400 (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: 383 Temperature: 1.300000 Total energy: -868.393562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.393562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.593562 (E_RNA) where: Base-Base interactions energy: -509.529 where: short stacking energy: -197.789 Base-Backbone interact. energy: 1.956 local terms energy: -197.021189 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: -163.800 (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: 383 Temperature: 1.350000 Total energy: -849.002144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.002144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.002144 (E_RNA) where: Base-Base interactions energy: -472.949 where: short stacking energy: -188.443 Base-Backbone interact. energy: 1.110 local terms energy: -197.162625 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1068.392841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.392841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.392841 (E_RNA) where: Base-Base interactions energy: -621.596 where: short stacking energy: -246.678 Base-Backbone interact. energy: -2.216 local terms energy: -264.580550 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1033.932669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.932669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.732669 (E_RNA) where: Base-Base interactions energy: -585.440 where: short stacking energy: -243.384 Base-Backbone interact. energy: -4.875 local terms energy: -265.417429 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: -178.200 (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: 384 Temperature: 1.000000 Total energy: -1019.960352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.960352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.560352 (E_RNA) where: Base-Base interactions energy: -584.243 where: short stacking energy: -248.337 Base-Backbone interact. energy: -1.360 local terms energy: -257.957412 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: -176.400 (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: 384 Temperature: 1.050000 Total energy: -997.547584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.547584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.947584 (E_RNA) where: Base-Base interactions energy: -575.459 where: short stacking energy: -243.786 Base-Backbone interact. energy: -2.681 local terms energy: -244.807719 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: -174.600 (S_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: 384 Temperature: 1.100000 Total energy: -940.758630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.758630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.358630 (E_RNA) where: Base-Base interactions energy: -534.623 where: short stacking energy: -213.800 Base-Backbone interact. energy: -0.292 local terms energy: -229.443795 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: -176.400 (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: 384 Temperature: 1.150000 Total energy: -952.928394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.928394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.728394 (E_RNA) where: Base-Base interactions energy: -554.691 where: short stacking energy: -229.223 Base-Backbone interact. energy: -1.324 local terms energy: -227.713043 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: -169.200 (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: 384 Temperature: 1.200000 Total energy: -928.293249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.293249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.293249 (E_RNA) where: Base-Base interactions energy: -549.000 where: short stacking energy: -230.780 Base-Backbone interact. energy: -1.238 local terms energy: -207.055125 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -928.942552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.942552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.542552 (E_RNA) where: Base-Base interactions energy: -526.194 where: short stacking energy: -218.732 Base-Backbone interact. energy: -0.695 local terms energy: -225.653921 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: -176.400 (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: 384 Temperature: 1.300000 Total energy: -866.392559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.392559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.592559 (E_RNA) where: Base-Base interactions energy: -488.578 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.229 local terms energy: -204.785625 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -172.800 (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: 384 Temperature: 1.350000 Total energy: -863.372500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.372500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.972500 (E_RNA) where: Base-Base interactions energy: -487.945 where: short stacking energy: -197.494 Base-Backbone interact. energy: 2.971 local terms energy: -201.998627 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: -176.400 (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: 385 Temperature: 0.900000 Total energy: -1070.171756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.171756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.171756 (E_RNA) where: Base-Base interactions energy: -628.512 where: short stacking energy: -251.912 Base-Backbone interact. energy: 0.174 local terms energy: -261.833284 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1052.105202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.105202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.905202 (E_RNA) where: Base-Base interactions energy: -610.779 where: short stacking energy: -259.150 Base-Backbone interact. energy: -0.786 local terms energy: -262.340435 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: -178.200 (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: 385 Temperature: 1.000000 Total energy: -1011.139283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.139283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.939283 (E_RNA) where: Base-Base interactions energy: -575.030 where: short stacking energy: -241.615 Base-Backbone interact. energy: -1.025 local terms energy: -256.884276 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: -178.200 (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: 385 Temperature: 1.050000 Total energy: -1008.647986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.647986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.047986 (E_RNA) where: Base-Base interactions energy: -576.866 where: short stacking energy: -247.674 Base-Backbone interact. energy: 0.527 local terms energy: -257.708566 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: -174.600 (S_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: 385 Temperature: 1.100000 Total energy: -960.141221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.941221 (E_RNA) where: Base-Base interactions energy: -544.248 where: short stacking energy: -221.499 Base-Backbone interact. energy: 4.489 local terms energy: -242.182576 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: -178.200 (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: 385 Temperature: 1.150000 Total energy: -953.973107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.973107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.173107 (E_RNA) where: Base-Base interactions energy: -552.685 where: short stacking energy: -223.824 Base-Backbone interact. energy: -0.603 local terms energy: -227.885260 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: -172.800 (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: 385 Temperature: 1.200000 Total energy: -945.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.863238 (E_RNA) where: Base-Base interactions energy: -541.568 where: short stacking energy: -223.310 Base-Backbone interact. energy: 0.498 local terms energy: -225.793271 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -178.200 (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: 385 Temperature: 1.250000 Total energy: -906.942253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.942253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.942253 (E_RNA) where: Base-Base interactions energy: -509.395 where: short stacking energy: -197.226 Base-Backbone interact. energy: 1.141 local terms energy: -227.687725 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: -171.000 (S_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: 385 Temperature: 1.300000 Total energy: -864.290362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.290362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890362 (E_RNA) where: Base-Base interactions energy: -503.806 where: short stacking energy: -209.722 Base-Backbone interact. energy: 0.118 local terms energy: -193.202435 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: -167.400 (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: 385 Temperature: 1.350000 Total energy: -883.072240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.072240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.872240 (E_RNA) where: Base-Base interactions energy: -509.648 where: short stacking energy: -199.343 Base-Backbone interact. energy: -1.436 local terms energy: -193.788224 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: -178.200 (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: 386 Temperature: 0.900000 Total energy: -1066.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.568604 (E_RNA) where: Base-Base interactions energy: -624.338 where: short stacking energy: -239.145 Base-Backbone interact. energy: -1.144 local terms energy: -261.086259 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1049.354976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.354976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.554976 (E_RNA) where: Base-Base interactions energy: -590.362 where: short stacking energy: -267.076 Base-Backbone interact. energy: -2.322 local terms energy: -283.871268 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1000.774761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.774761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.374761 (E_RNA) where: Base-Base interactions energy: -561.435 where: short stacking energy: -244.558 Base-Backbone interact. energy: -1.273 local terms energy: -261.665799 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: -176.400 (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: 386 Temperature: 1.050000 Total energy: -979.506057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.506057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.306057 (E_RNA) where: Base-Base interactions energy: -565.149 where: short stacking energy: -239.820 Base-Backbone interact. energy: -0.366 local terms energy: -235.791236 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: -178.200 (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: 386 Temperature: 1.100000 Total energy: -980.126839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.126839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.126839 (E_RNA) where: Base-Base interactions energy: -559.246 where: short stacking energy: -237.580 Base-Backbone interact. energy: -1.650 local terms energy: -239.230770 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -946.675879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.675879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.275879 (E_RNA) where: Base-Base interactions energy: -554.767 where: short stacking energy: -220.911 Base-Backbone interact. energy: -0.314 local terms energy: -215.194698 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: -176.400 (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: 386 Temperature: 1.200000 Total energy: -922.786870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.786870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.586870 (E_RNA) where: Base-Base interactions energy: -529.519 where: short stacking energy: -214.816 Base-Backbone interact. energy: -1.544 local terms energy: -213.523281 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: -178.200 (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: 386 Temperature: 1.250000 Total energy: -937.275625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.275625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.875625 (E_RNA) where: Base-Base interactions energy: -537.147 where: short stacking energy: -212.428 Base-Backbone interact. energy: 3.265 local terms energy: -226.992953 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: -176.400 (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: 386 Temperature: 1.300000 Total energy: -903.704320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.704320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.704320 (E_RNA) where: Base-Base interactions energy: -521.901 where: short stacking energy: -199.820 Base-Backbone interact. energy: -2.745 local terms energy: -208.058028 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: -171.000 (S_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: 386 Temperature: 1.350000 Total energy: -891.090730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.090730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.490730 (E_RNA) where: Base-Base interactions energy: -501.425 where: short stacking energy: -203.084 Base-Backbone interact. energy: -1.504 local terms energy: -213.562155 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1064.752114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.752114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.752114 (E_RNA) where: Base-Base interactions energy: -630.332 where: short stacking energy: -254.792 Base-Backbone interact. energy: -1.070 local terms energy: -253.350360 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1026.612337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.612337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.612337 (E_RNA) where: Base-Base interactions energy: -579.577 where: short stacking energy: -249.373 Base-Backbone interact. energy: -1.504 local terms energy: -265.530962 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: -180.000 (S_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: 387 Temperature: 1.000000 Total energy: -1032.259186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.259186 (E_RNA) where: Base-Base interactions energy: -588.245 where: short stacking energy: -256.113 Base-Backbone interact. energy: -1.133 local terms energy: -262.881735 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -988.216399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.216399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.016399 (E_RNA) where: Base-Base interactions energy: -570.348 where: short stacking energy: -227.301 Base-Backbone interact. energy: -0.782 local terms energy: -238.885920 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: -178.200 (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: 387 Temperature: 1.100000 Total energy: -979.693034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.693034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.493034 (E_RNA) where: Base-Base interactions energy: -563.407 where: short stacking energy: -233.918 Base-Backbone interact. energy: -1.687 local terms energy: -236.398633 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: -178.200 (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: 387 Temperature: 1.150000 Total energy: -954.673530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.673530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.673530 (E_RNA) where: Base-Base interactions energy: -553.963 where: short stacking energy: -230.176 Base-Backbone interact. energy: -1.959 local terms energy: -227.751266 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: -171.000 (S_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: -918.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.616489 (E_RNA) where: Base-Base interactions energy: -529.334 where: short stacking energy: -210.083 Base-Backbone interact. energy: -1.182 local terms energy: -217.100589 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -925.368606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.368606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.568606 (E_RNA) where: Base-Base interactions energy: -530.222 where: short stacking energy: -215.022 Base-Backbone interact. energy: 1.278 local terms energy: -223.624366 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: -172.800 (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: 387 Temperature: 1.300000 Total energy: -931.565701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.565701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.165701 (E_RNA) where: Base-Base interactions energy: -535.702 where: short stacking energy: -229.668 Base-Backbone interact. energy: -0.843 local terms energy: -218.620749 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -872.733904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.733904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.333904 (E_RNA) where: Base-Base interactions energy: -504.449 where: short stacking energy: -209.526 Base-Backbone interact. energy: 0.081 local terms energy: -191.965405 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: -176.400 (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: 388 Temperature: 0.900000 Total energy: -1068.772518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.772518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.572518 (E_RNA) where: Base-Base interactions energy: -630.226 where: short stacking energy: -254.665 Base-Backbone interact. energy: 1.728 local terms energy: -262.074823 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: -178.200 (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: 388 Temperature: 0.950000 Total energy: -1026.556610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.556610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.556610 (E_RNA) where: Base-Base interactions energy: -584.912 where: short stacking energy: -246.315 Base-Backbone interact. energy: -1.050 local terms energy: -260.594927 where: bonds (distance) C4'-P energy: -56.051 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: -180.000 (S_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: 388 Temperature: 1.000000 Total energy: -1026.825902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.825902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.425902 (E_RNA) where: Base-Base interactions energy: -578.871 where: short stacking energy: -251.406 Base-Backbone interact. energy: -0.939 local terms energy: -270.615805 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -176.400 (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: 388 Temperature: 1.050000 Total energy: -993.997409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.997409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.797409 (E_RNA) where: Base-Base interactions energy: -569.474 where: short stacking energy: -225.546 Base-Backbone interact. energy: 1.091 local terms energy: -247.414538 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: -178.200 (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: 388 Temperature: 1.100000 Total energy: -971.174046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.774046 (E_RNA) where: Base-Base interactions energy: -549.628 where: short stacking energy: -218.687 Base-Backbone interact. energy: -1.904 local terms energy: -243.242381 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -176.400 (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: 388 Temperature: 1.150000 Total energy: -964.603717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.603717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.203717 (E_RNA) where: Base-Base interactions energy: -556.793 where: short stacking energy: -236.135 Base-Backbone interact. energy: 0.397 local terms energy: -231.808053 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: -176.400 (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: 388 Temperature: 1.200000 Total energy: -940.108301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.108301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.708301 (E_RNA) where: Base-Base interactions energy: -534.249 where: short stacking energy: -216.882 Base-Backbone interact. energy: 1.056 local terms energy: -230.515595 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: -176.400 (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: 388 Temperature: 1.250000 Total energy: -905.306696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.306696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.906696 (E_RNA) where: Base-Base interactions energy: -514.544 where: short stacking energy: -205.819 Base-Backbone interact. energy: -1.399 local terms energy: -212.963836 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: -176.400 (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: 388 Temperature: 1.300000 Total energy: -897.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.060886 (E_RNA) where: Base-Base interactions energy: -525.283 where: short stacking energy: -210.664 Base-Backbone interact. energy: -0.640 local terms energy: -197.137766 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -877.905601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.905601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.305601 (E_RNA) where: Base-Base interactions energy: -496.368 where: short stacking energy: -189.079 Base-Backbone interact. energy: -0.416 local terms energy: -206.521305 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1094.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.439845 (E_RNA) where: Base-Base interactions energy: -625.868 where: short stacking energy: -258.357 Base-Backbone interact. energy: -3.437 local terms energy: -287.135141 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: -178.200 (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: 389 Temperature: 0.950000 Total energy: -1025.598340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.598340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.398340 (E_RNA) where: Base-Base interactions energy: -587.763 where: short stacking energy: -247.114 Base-Backbone interact. energy: -1.630 local terms energy: -258.005541 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: -178.200 (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: 389 Temperature: 1.000000 Total energy: -1005.334307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.334307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.334307 (E_RNA) where: Base-Base interactions energy: -574.009 where: short stacking energy: -234.852 Base-Backbone interact. energy: 0.207 local terms energy: -251.531841 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1000.794949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.794949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.394949 (E_RNA) where: Base-Base interactions energy: -582.952 where: short stacking energy: -244.240 Base-Backbone interact. energy: -2.966 local terms energy: -238.476832 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -984.489959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.489959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.089959 (E_RNA) where: Base-Base interactions energy: -551.726 where: short stacking energy: -233.359 Base-Backbone interact. energy: -0.343 local terms energy: -256.020156 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -75.058 Dist. restrs. and SS energy: -176.400 (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: 389 Temperature: 1.150000 Total energy: -973.750491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.750491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.750491 (E_RNA) where: Base-Base interactions energy: -555.900 where: short stacking energy: -211.785 Base-Backbone interact. energy: -0.242 local terms energy: -237.608553 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: -180.000 (S_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: -933.073746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.073746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.273746 (E_RNA) where: Base-Base interactions energy: -535.771 where: short stacking energy: -204.773 Base-Backbone interact. energy: -1.005 local terms energy: -223.496877 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -904.146024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.146024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.746024 (E_RNA) where: Base-Base interactions energy: -518.103 where: short stacking energy: -190.894 Base-Backbone interact. energy: -0.830 local terms energy: -208.813536 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -53.899 Dist. restrs. and SS energy: -176.400 (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: 389 Temperature: 1.300000 Total energy: -900.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.479984 (E_RNA) where: Base-Base interactions energy: -498.860 where: short stacking energy: -205.974 Base-Backbone interact. energy: 0.777 local terms energy: -229.396226 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: -172.800 (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: 389 Temperature: 1.350000 Total energy: -886.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.253977 (E_RNA) where: Base-Base interactions energy: -489.654 where: short stacking energy: -199.211 Base-Backbone interact. energy: -1.579 local terms energy: -221.021218 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1071.980764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.980764 (E_RNA) where: Base-Base interactions energy: -624.272 where: short stacking energy: -239.337 Base-Backbone interact. energy: -1.213 local terms energy: -266.496416 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: -180.000 (S_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: 390 Temperature: 0.950000 Total energy: -1039.785261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.785261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.785261 (E_RNA) where: Base-Base interactions energy: -593.002 where: short stacking energy: -252.940 Base-Backbone interact. energy: -0.658 local terms energy: -266.125238 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: -180.000 (S_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: 390 Temperature: 1.000000 Total energy: -1008.699639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.699639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.699639 (E_RNA) where: Base-Base interactions energy: -586.065 where: short stacking energy: -251.433 Base-Backbone interact. energy: -0.255 local terms energy: -251.379397 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: -171.000 (S_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: 390 Temperature: 1.050000 Total energy: -995.609971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.609971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.409971 (E_RNA) where: Base-Base interactions energy: -577.024 where: short stacking energy: -245.245 Base-Backbone interact. energy: -2.321 local terms energy: -238.065099 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: -178.200 (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: 390 Temperature: 1.100000 Total energy: -971.029056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.029056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.629056 (E_RNA) where: Base-Base interactions energy: -554.409 where: short stacking energy: -229.188 Base-Backbone interact. energy: 0.061 local terms energy: -240.280411 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -176.400 (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: 390 Temperature: 1.150000 Total energy: -968.101370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.101370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.901370 (E_RNA) where: Base-Base interactions energy: -547.905 where: short stacking energy: -220.489 Base-Backbone interact. energy: -0.705 local terms energy: -241.290569 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: -178.200 (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: -938.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.654274 (E_RNA) where: Base-Base interactions energy: -521.658 where: short stacking energy: -211.868 Base-Backbone interact. energy: 2.413 local terms energy: -242.409488 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: -176.400 (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: 390 Temperature: 1.250000 Total energy: -921.071313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.071313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.671313 (E_RNA) where: Base-Base interactions energy: -526.932 where: short stacking energy: -207.269 Base-Backbone interact. energy: -2.146 local terms energy: -215.593524 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: -176.400 (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: 390 Temperature: 1.300000 Total energy: -900.647319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.647319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.447319 (E_RNA) where: Base-Base interactions energy: -496.895 where: short stacking energy: -199.029 Base-Backbone interact. energy: -1.538 local terms energy: -224.013968 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: -178.200 (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: 390 Temperature: 1.350000 Total energy: -904.555039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.555039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.955039 (E_RNA) where: Base-Base interactions energy: -536.484 where: short stacking energy: -221.818 Base-Backbone interact. energy: 2.436 local terms energy: -195.907035 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1066.068190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.068190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.868190 (E_RNA) where: Base-Base interactions energy: -625.708 where: short stacking energy: -251.022 Base-Backbone interact. energy: -1.739 local terms energy: -260.421799 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: -178.200 (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: 391 Temperature: 0.950000 Total energy: -1021.885689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.885689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.885689 (E_RNA) where: Base-Base interactions energy: -580.421 where: short stacking energy: -248.683 Base-Backbone interact. energy: -0.930 local terms energy: -260.534015 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -68.780 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -992.668807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.668807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.668807 (E_RNA) where: Base-Base interactions energy: -564.293 where: short stacking energy: -236.533 Base-Backbone interact. energy: -0.716 local terms energy: -247.660175 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -991.888364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.888364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.288364 (E_RNA) where: Base-Base interactions energy: -569.477 where: short stacking energy: -238.298 Base-Backbone interact. energy: -1.578 local terms energy: -246.233288 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -966.030067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.030067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.030067 (E_RNA) where: Base-Base interactions energy: -556.912 where: short stacking energy: -233.293 Base-Backbone interact. energy: -2.315 local terms energy: -226.803015 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -963.974503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.974503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.774503 (E_RNA) where: Base-Base interactions energy: -541.530 where: short stacking energy: -214.723 Base-Backbone interact. energy: -0.489 local terms energy: -243.755528 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: -178.200 (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: 391 Temperature: 1.200000 Total energy: -924.875474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.875474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.475474 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -202.586 Base-Backbone interact. energy: -1.120 local terms energy: -214.063724 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: -176.400 (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: 391 Temperature: 1.250000 Total energy: -919.568607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.568607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.368607 (E_RNA) where: Base-Base interactions energy: -521.610 where: short stacking energy: -213.126 Base-Backbone interact. energy: -0.570 local terms energy: -219.188952 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: -178.200 (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: 391 Temperature: 1.300000 Total energy: -890.157802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.157802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.357802 (E_RNA) where: Base-Base interactions energy: -513.204 where: short stacking energy: -210.159 Base-Backbone interact. energy: -1.165 local terms energy: -202.988683 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: -172.800 (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: 391 Temperature: 1.350000 Total energy: -883.590878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.590878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.390878 (E_RNA) where: Base-Base interactions energy: -502.388 where: short stacking energy: -205.957 Base-Backbone interact. energy: -0.691 local terms energy: -202.311836 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -55.216 Dist. restrs. and SS energy: -178.200 (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: 392 Temperature: 0.900000 Total energy: -1059.355334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.355334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.355334 (E_RNA) where: Base-Base interactions energy: -624.064 where: short stacking energy: -232.127 Base-Backbone interact. energy: -1.749 local terms energy: -253.542613 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: -180.000 (S_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: 392 Temperature: 0.950000 Total energy: -1022.102648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.102648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.902648 (E_RNA) where: Base-Base interactions energy: -583.469 where: short stacking energy: -252.478 Base-Backbone interact. energy: -0.410 local terms energy: -260.023414 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: -178.200 (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: 392 Temperature: 1.000000 Total energy: -1005.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.947689 (E_RNA) where: Base-Base interactions energy: -571.634 where: short stacking energy: -243.506 Base-Backbone interact. energy: -0.723 local terms energy: -253.591007 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -999.777255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.777255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.577255 (E_RNA) where: Base-Base interactions energy: -566.468 where: short stacking energy: -238.548 Base-Backbone interact. energy: -0.403 local terms energy: -254.706769 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: -178.200 (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: 392 Temperature: 1.100000 Total energy: -968.300871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.300871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.300871 (E_RNA) where: Base-Base interactions energy: -544.985 where: short stacking energy: -232.622 Base-Backbone interact. energy: 0.300 local terms energy: -243.615866 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: -180.000 (S_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: 392 Temperature: 1.150000 Total energy: -967.215217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.215217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.815217 (E_RNA) where: Base-Base interactions energy: -563.974 where: short stacking energy: -223.955 Base-Backbone interact. energy: 1.671 local terms energy: -228.512596 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: -176.400 (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: 392 Temperature: 1.200000 Total energy: -929.064163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.064163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.064163 (E_RNA) where: Base-Base interactions energy: -540.767 where: short stacking energy: -223.131 Base-Backbone interact. energy: 6.160 local terms energy: -223.457489 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: -171.000 (S_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: 392 Temperature: 1.250000 Total energy: -940.574066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.574066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.774066 (E_RNA) where: Base-Base interactions energy: -517.862 where: short stacking energy: -217.943 Base-Backbone interact. energy: -0.372 local terms energy: -249.540212 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: -172.800 (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: 392 Temperature: 1.300000 Total energy: -887.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.616018 (E_RNA) where: Base-Base interactions energy: -496.317 where: short stacking energy: -196.546 Base-Backbone interact. energy: -1.152 local terms energy: -210.146908 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: -180.000 (S_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: 392 Temperature: 1.350000 Total energy: -878.925634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.925634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.725634 (E_RNA) where: Base-Base interactions energy: -489.317 where: short stacking energy: -203.264 Base-Backbone interact. energy: 0.674 local terms energy: -212.082722 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: -178.200 (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: 393 Temperature: 0.900000 Total energy: -1060.690833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.690833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.890833 (E_RNA) where: Base-Base interactions energy: -615.920 where: short stacking energy: -244.810 Base-Backbone interact. energy: -0.519 local terms energy: -271.452663 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1036.713482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.713482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.513482 (E_RNA) where: Base-Base interactions energy: -600.248 where: short stacking energy: -252.561 Base-Backbone interact. energy: -0.828 local terms energy: -257.436955 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: -178.200 (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: 393 Temperature: 1.000000 Total energy: -1006.053359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.053359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.053359 (E_RNA) where: Base-Base interactions energy: -568.305 where: short stacking energy: -237.569 Base-Backbone interact. energy: -0.980 local terms energy: -256.768369 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -978.303082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.303082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.903082 (E_RNA) where: Base-Base interactions energy: -548.304 where: short stacking energy: -233.505 Base-Backbone interact. energy: 0.538 local terms energy: -254.137019 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: -176.400 (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: 393 Temperature: 1.100000 Total energy: -977.403052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.203052 (E_RNA) where: Base-Base interactions energy: -556.971 where: short stacking energy: -229.603 Base-Backbone interact. energy: -0.985 local terms energy: -241.246850 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: -178.200 (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: 393 Temperature: 1.150000 Total energy: -956.856420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.856420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.656420 (E_RNA) where: Base-Base interactions energy: -543.834 where: short stacking energy: -214.013 Base-Backbone interact. energy: -1.778 local terms energy: -233.045268 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -178.200 (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: 393 Temperature: 1.200000 Total energy: -923.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.541422 (E_RNA) where: Base-Base interactions energy: -535.836 where: short stacking energy: -209.437 Base-Backbone interact. energy: -2.457 local terms energy: -214.248885 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: -171.000 (S_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: 393 Temperature: 1.250000 Total energy: -923.330980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.330980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.130980 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -214.897 Base-Backbone interact. energy: -1.394 local terms energy: -219.873868 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: -178.200 (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: 393 Temperature: 1.300000 Total energy: -874.560336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.560336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.960336 (E_RNA) where: Base-Base interactions energy: -488.378 where: short stacking energy: -193.739 Base-Backbone interact. energy: -0.250 local terms energy: -211.332465 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: -174.600 (S_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: 393 Temperature: 1.350000 Total energy: -881.914439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.914439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.514439 (E_RNA) where: Base-Base interactions energy: -507.471 where: short stacking energy: -195.316 Base-Backbone interact. energy: 1.531 local terms energy: -208.574038 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: -167.400 (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: 394 Temperature: 0.900000 Total energy: -1064.565971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.565971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.365971 (E_RNA) where: Base-Base interactions energy: -629.829 where: short stacking energy: -239.091 Base-Backbone interact. energy: 1.280 local terms energy: -257.817109 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: -178.200 (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: 394 Temperature: 0.950000 Total energy: -1020.989741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.989741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.789741 (E_RNA) where: Base-Base interactions energy: -574.731 where: short stacking energy: -246.568 Base-Backbone interact. energy: -2.674 local terms energy: -265.384215 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: -178.200 (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: 394 Temperature: 1.000000 Total energy: -1009.483300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.483300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.083300 (E_RNA) where: Base-Base interactions energy: -588.675 where: short stacking energy: -243.304 Base-Backbone interact. energy: 0.503 local terms energy: -244.911409 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: -176.400 (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: 394 Temperature: 1.050000 Total energy: -990.319962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.319962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.319962 (E_RNA) where: Base-Base interactions energy: -559.788 where: short stacking energy: -236.458 Base-Backbone interact. energy: -1.245 local terms energy: -258.286671 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -171.000 (S_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: 394 Temperature: 1.100000 Total energy: -972.039170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.039170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.039170 (E_RNA) where: Base-Base interactions energy: -558.339 where: short stacking energy: -224.006 Base-Backbone interact. energy: -0.728 local terms energy: -232.971613 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -945.578415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.578415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.978415 (E_RNA) where: Base-Base interactions energy: -534.231 where: short stacking energy: -216.779 Base-Backbone interact. energy: -1.026 local terms energy: -235.721526 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: -174.600 (S_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: 394 Temperature: 1.200000 Total energy: -938.253935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.253935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.853935 (E_RNA) where: Base-Base interactions energy: -537.651 where: short stacking energy: -215.395 Base-Backbone interact. energy: -1.476 local terms energy: -222.727011 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -176.400 (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: 394 Temperature: 1.250000 Total energy: -911.365366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.365366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.165366 (E_RNA) where: Base-Base interactions energy: -523.407 where: short stacking energy: -208.735 Base-Backbone interact. energy: -1.139 local terms energy: -208.619712 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: -178.200 (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: 394 Temperature: 1.300000 Total energy: -894.393548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.393548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.993548 (E_RNA) where: Base-Base interactions energy: -510.952 where: short stacking energy: -208.417 Base-Backbone interact. energy: 0.228 local terms energy: -207.269141 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -911.962794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.962794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.762794 (E_RNA) where: Base-Base interactions energy: -497.610 where: short stacking energy: -190.541 Base-Backbone interact. energy: 0.031 local terms energy: -236.184552 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: -178.200 (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: 395 Temperature: 0.900000 Total energy: -1077.270139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.270139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.070139 (E_RNA) where: Base-Base interactions energy: -630.633 where: short stacking energy: -255.466 Base-Backbone interact. energy: -2.039 local terms energy: -266.397736 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: -178.200 (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: 395 Temperature: 0.950000 Total energy: -1024.120930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.120930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.520930 (E_RNA) where: Base-Base interactions energy: -588.949 where: short stacking energy: -239.987 Base-Backbone interact. energy: -2.136 local terms energy: -258.435498 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1000.793389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.793389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.793389 (E_RNA) where: Base-Base interactions energy: -562.750 where: short stacking energy: -224.228 Base-Backbone interact. energy: -2.325 local terms energy: -255.717609 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1012.436859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.436859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.236859 (E_RNA) where: Base-Base interactions energy: -570.580 where: short stacking energy: -245.447 Base-Backbone interact. energy: -3.880 local terms energy: -259.777655 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: -178.200 (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: 395 Temperature: 1.100000 Total energy: -980.436020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.436020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.036020 (E_RNA) where: Base-Base interactions energy: -562.263 where: short stacking energy: -241.801 Base-Backbone interact. energy: -0.918 local terms energy: -240.855197 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: -176.400 (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: 395 Temperature: 1.150000 Total energy: -948.636696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.636696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.036696 (E_RNA) where: Base-Base interactions energy: -542.538 where: short stacking energy: -221.111 Base-Backbone interact. energy: -0.384 local terms energy: -231.114724 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -940.457781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.457781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.257781 (E_RNA) where: Base-Base interactions energy: -537.796 where: short stacking energy: -224.489 Base-Backbone interact. energy: -0.412 local terms energy: -224.049470 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: -178.200 (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: 395 Temperature: 1.250000 Total energy: -916.719128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.719128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.919128 (E_RNA) where: Base-Base interactions energy: -538.058 where: short stacking energy: -220.726 Base-Backbone interact. energy: -0.270 local terms energy: -205.591137 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: -172.800 (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: 395 Temperature: 1.300000 Total energy: -935.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.456834 (E_RNA) where: Base-Base interactions energy: -534.453 where: short stacking energy: -218.211 Base-Backbone interact. energy: -1.733 local terms energy: -224.270738 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: -174.600 (S_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: 395 Temperature: 1.350000 Total energy: -888.503994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.503994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.103994 (E_RNA) where: Base-Base interactions energy: -506.436 where: short stacking energy: -198.158 Base-Backbone interact. energy: -0.930 local terms energy: -204.738773 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: -176.400 (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: 396 Temperature: 0.900000 Total energy: -1071.316097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.316097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.116097 (E_RNA) where: Base-Base interactions energy: -634.350 where: short stacking energy: -262.907 Base-Backbone interact. energy: -2.200 local terms energy: -256.565973 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: -178.200 (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: 396 Temperature: 0.950000 Total energy: -1025.825320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.825320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.225320 (E_RNA) where: Base-Base interactions energy: -590.401 where: short stacking energy: -247.429 Base-Backbone interact. energy: -0.545 local terms energy: -260.278924 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -72.915 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1020.942332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.942332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.742332 (E_RNA) where: Base-Base interactions energy: -571.297 where: short stacking energy: -247.154 Base-Backbone interact. energy: -0.687 local terms energy: -270.757613 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: -178.200 (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: 396 Temperature: 1.050000 Total energy: -983.579946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.579946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.379946 (E_RNA) where: Base-Base interactions energy: -552.268 where: short stacking energy: -225.461 Base-Backbone interact. energy: -1.661 local terms energy: -251.450529 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: -178.200 (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: 396 Temperature: 1.100000 Total energy: -970.271946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.271946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.871946 (E_RNA) where: Base-Base interactions energy: -565.212 where: short stacking energy: -222.246 Base-Backbone interact. energy: -0.632 local terms energy: -228.028137 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: -176.400 (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: 396 Temperature: 1.150000 Total energy: -957.255341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.255341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.255341 (E_RNA) where: Base-Base interactions energy: -536.890 where: short stacking energy: -231.260 Base-Backbone interact. energy: -2.667 local terms energy: -237.698510 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: -180.000 (S_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: 396 Temperature: 1.200000 Total energy: -937.277136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.277136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.277136 (E_RNA) where: Base-Base interactions energy: -540.826 where: short stacking energy: -221.080 Base-Backbone interact. energy: -2.228 local terms energy: -214.223205 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: -180.000 (S_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: 396 Temperature: 1.250000 Total energy: -910.431940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.431940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.231940 (E_RNA) where: Base-Base interactions energy: -517.181 where: short stacking energy: -207.505 Base-Backbone interact. energy: 1.787 local terms energy: -216.837782 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: -178.200 (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: 396 Temperature: 1.300000 Total energy: -877.548088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.548088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.548088 (E_RNA) where: Base-Base interactions energy: -490.488 where: short stacking energy: -186.416 Base-Backbone interact. energy: -0.856 local terms energy: -206.203354 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -879.232481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.632481 (E_RNA) where: Base-Base interactions energy: -503.179 where: short stacking energy: -202.119 Base-Backbone interact. energy: 1.969 local terms energy: -203.422492 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1072.834335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.834335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.834335 (E_RNA) where: Base-Base interactions energy: -617.305 where: short stacking energy: -250.541 Base-Backbone interact. energy: -4.406 local terms energy: -271.122958 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: -180.000 (S_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: 397 Temperature: 0.950000 Total energy: -1043.608724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.608724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.808724 (E_RNA) where: Base-Base interactions energy: -595.597 where: short stacking energy: -248.737 Base-Backbone interact. energy: -0.126 local terms energy: -275.086655 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1014.289965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.289965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.889965 (E_RNA) where: Base-Base interactions energy: -571.721 where: short stacking energy: -233.697 Base-Backbone interact. energy: -3.087 local terms energy: -263.081969 where: bonds (distance) C4'-P energy: -55.162 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: -176.400 (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: 397 Temperature: 1.050000 Total energy: -982.457549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.457549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.457549 (E_RNA) where: Base-Base interactions energy: -547.573 where: short stacking energy: -241.572 Base-Backbone interact. energy: -0.541 local terms energy: -254.344006 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -66.959 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -971.631317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.631317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.031317 (E_RNA) where: Base-Base interactions energy: -558.842 where: short stacking energy: -224.690 Base-Backbone interact. energy: -0.909 local terms energy: -237.280730 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -955.260639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.260639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.860639 (E_RNA) where: Base-Base interactions energy: -535.032 where: short stacking energy: -229.527 Base-Backbone interact. energy: 0.265 local terms energy: -244.093405 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: -176.400 (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: 397 Temperature: 1.200000 Total energy: -939.997667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.997667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.397667 (E_RNA) where: Base-Base interactions energy: -530.205 where: short stacking energy: -219.089 Base-Backbone interact. energy: -1.401 local terms energy: -233.791715 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: -174.600 (S_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: 397 Temperature: 1.250000 Total energy: -897.958449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.958449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.758449 (E_RNA) where: Base-Base interactions energy: -513.490 where: short stacking energy: -202.702 Base-Backbone interact. energy: 5.049 local terms energy: -211.317485 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: -178.200 (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: 397 Temperature: 1.300000 Total energy: -902.892208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.892208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.692208 (E_RNA) where: Base-Base interactions energy: -523.170 where: short stacking energy: -200.536 Base-Backbone interact. energy: -0.501 local terms energy: -210.021559 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: -169.200 (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: 397 Temperature: 1.350000 Total energy: -873.844401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.844401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.644401 (E_RNA) where: Base-Base interactions energy: -502.510 where: short stacking energy: -202.643 Base-Backbone interact. energy: -1.531 local terms energy: -191.602937 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: -178.200 (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: 398 Temperature: 0.900000 Total energy: -1054.044938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.044938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.244938 (E_RNA) where: Base-Base interactions energy: -599.280 where: short stacking energy: -257.794 Base-Backbone interact. energy: -0.260 local terms energy: -281.705510 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1071.354758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.354758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.354758 (E_RNA) where: Base-Base interactions energy: -606.596 where: short stacking energy: -254.931 Base-Backbone interact. energy: 2.204 local terms energy: -286.962330 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -77.840 Dist. restrs. and SS energy: -180.000 (S_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: 398 Temperature: 1.000000 Total energy: -1009.642336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.642336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.442336 (E_RNA) where: Base-Base interactions energy: -573.268 where: short stacking energy: -235.585 Base-Backbone interact. energy: -1.239 local terms energy: -256.935045 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: -178.200 (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: 398 Temperature: 1.050000 Total energy: -992.484928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.484928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.484928 (E_RNA) where: Base-Base interactions energy: -566.799 where: short stacking energy: -228.764 Base-Backbone interact. energy: 0.723 local terms energy: -246.409062 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -977.039602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.039602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.439602 (E_RNA) where: Base-Base interactions energy: -564.945 where: short stacking energy: -225.079 Base-Backbone interact. energy: -0.830 local terms energy: -236.664305 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -967.502498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.502498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.502498 (E_RNA) where: Base-Base interactions energy: -553.785 where: short stacking energy: -226.513 Base-Backbone interact. energy: 0.281 local terms energy: -242.998912 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -934.309525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.309525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.109525 (E_RNA) where: Base-Base interactions energy: -517.236 where: short stacking energy: -220.106 Base-Backbone interact. energy: 0.434 local terms energy: -239.307646 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -178.200 (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: 398 Temperature: 1.250000 Total energy: -915.440734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.440734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.240734 (E_RNA) where: Base-Base interactions energy: -509.663 where: short stacking energy: -204.879 Base-Backbone interact. energy: 0.775 local terms energy: -228.353443 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: -178.200 (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: 398 Temperature: 1.300000 Total energy: -918.590559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.590559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.590559 (E_RNA) where: Base-Base interactions energy: -518.523 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.465 local terms energy: -219.601804 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: -180.000 (S_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: 398 Temperature: 1.350000 Total energy: -868.358661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.358661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.958661 (E_RNA) where: Base-Base interactions energy: -481.069 where: short stacking energy: -191.474 Base-Backbone interact. energy: -0.164 local terms energy: -210.725925 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: -176.400 (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: 399 Temperature: 0.900000 Total energy: -1050.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.007901 (E_RNA) where: Base-Base interactions energy: -604.137 where: short stacking energy: -256.193 Base-Backbone interact. energy: -1.634 local terms energy: -272.236393 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -78.905 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1077.280822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.280822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.280822 (E_RNA) where: Base-Base interactions energy: -626.988 where: short stacking energy: -252.737 Base-Backbone interact. energy: -2.138 local terms energy: -268.154318 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -73.620 Dist. restrs. and SS energy: -180.000 (S_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: 399 Temperature: 1.000000 Total energy: -1003.722303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.722303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.722303 (E_RNA) where: Base-Base interactions energy: -566.581 where: short stacking energy: -235.103 Base-Backbone interact. energy: -1.794 local terms energy: -255.347628 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: -180.000 (S_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: 399 Temperature: 1.050000 Total energy: -988.537245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.537245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.737245 (E_RNA) where: Base-Base interactions energy: -572.755 where: short stacking energy: -238.026 Base-Backbone interact. energy: -1.361 local terms energy: -241.621731 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -962.511400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.511400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.511400 (E_RNA) where: Base-Base interactions energy: -551.402 where: short stacking energy: -233.772 Base-Backbone interact. energy: 1.263 local terms energy: -241.371888 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: -171.000 (S_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: 399 Temperature: 1.150000 Total energy: -955.850887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.850887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.650887 (E_RNA) where: Base-Base interactions energy: -544.267 where: short stacking energy: -226.781 Base-Backbone interact. energy: -0.044 local terms energy: -233.339725 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: -178.200 (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: 399 Temperature: 1.200000 Total energy: -928.294783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.294783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.294783 (E_RNA) where: Base-Base interactions energy: -529.859 where: short stacking energy: -204.911 Base-Backbone interact. energy: -1.660 local terms energy: -216.775617 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: -180.000 (S_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: 399 Temperature: 1.250000 Total energy: -896.169518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.169518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.569518 (E_RNA) where: Base-Base interactions energy: -505.081 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.906 local terms energy: -215.582612 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -903.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.239897 (E_RNA) where: Base-Base interactions energy: -523.004 where: short stacking energy: -200.680 Base-Backbone interact. energy: -0.454 local terms energy: -206.782369 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: -172.800 (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: 399 Temperature: 1.350000 Total energy: -878.942914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.942914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.742914 (E_RNA) where: Base-Base interactions energy: -495.244 where: short stacking energy: -193.820 Base-Backbone interact. energy: -0.188 local terms energy: -205.310961 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: -178.200 (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: 400 Temperature: 0.900000 Total energy: -1045.650367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.650367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.850367 (E_RNA) where: Base-Base interactions energy: -594.009 where: short stacking energy: -247.703 Base-Backbone interact. energy: -2.081 local terms energy: -276.760211 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1076.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.613366 (E_RNA) where: Base-Base interactions energy: -623.572 where: short stacking energy: -257.262 Base-Backbone interact. energy: -3.189 local terms energy: -271.852129 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: -178.200 (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: 400 Temperature: 1.000000 Total energy: -1012.207630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.207630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.007630 (E_RNA) where: Base-Base interactions energy: -583.071 where: short stacking energy: -247.829 Base-Backbone interact. energy: -1.031 local terms energy: -249.904987 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: -178.200 (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: 400 Temperature: 1.050000 Total energy: -993.716666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.716666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.716666 (E_RNA) where: Base-Base interactions energy: -569.408 where: short stacking energy: -235.934 Base-Backbone interact. energy: 0.498 local terms energy: -244.806828 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -972.396503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.396503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.396503 (E_RNA) where: Base-Base interactions energy: -560.540 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.601 local terms energy: -231.255379 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: -180.000 (S_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: 400 Temperature: 1.150000 Total energy: -952.463640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.463640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.263640 (E_RNA) where: Base-Base interactions energy: -540.147 where: short stacking energy: -224.992 Base-Backbone interact. energy: 0.634 local terms energy: -234.751187 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: -178.200 (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: 400 Temperature: 1.200000 Total energy: -928.371670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.371670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.171670 (E_RNA) where: Base-Base interactions energy: -520.883 where: short stacking energy: -200.621 Base-Backbone interact. energy: -1.597 local terms energy: -227.691698 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: -178.200 (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: 400 Temperature: 1.250000 Total energy: -914.151992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.151992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.351992 (E_RNA) where: Base-Base interactions energy: -506.438 where: short stacking energy: -207.661 Base-Backbone interact. energy: -2.326 local terms energy: -232.587911 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -172.800 (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: 400 Temperature: 1.300000 Total energy: -897.816578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.616578 (E_RNA) where: Base-Base interactions energy: -518.286 where: short stacking energy: -210.043 Base-Backbone interact. energy: -1.712 local terms energy: -199.618476 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: -178.200 (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: 400 Temperature: 1.350000 Total energy: -884.373391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.373391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.973391 (E_RNA) where: Base-Base interactions energy: -506.723 where: short stacking energy: -209.836 Base-Backbone interact. energy: -0.015 local terms energy: -201.235266 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -56.802 Dist. restrs. and SS energy: -176.400 (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: 401 Temperature: 0.900000 Total energy: -1051.474515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.474515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.074515 (E_RNA) where: Base-Base interactions energy: -600.017 where: short stacking energy: -236.608 Base-Backbone interact. energy: -2.177 local terms energy: -272.880418 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: -176.400 (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: 401 Temperature: 0.950000 Total energy: -1070.059448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.059448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.859448 (E_RNA) where: Base-Base interactions energy: -622.673 where: short stacking energy: -259.747 Base-Backbone interact. energy: -1.659 local terms energy: -267.526778 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: -178.200 (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: 401 Temperature: 1.000000 Total energy: -1005.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.061173 (E_RNA) where: Base-Base interactions energy: -565.007 where: short stacking energy: -237.482 Base-Backbone interact. energy: -0.267 local terms energy: -259.787238 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1004.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.669610 (E_RNA) where: Base-Base interactions energy: -565.444 where: short stacking energy: -235.494 Base-Backbone interact. energy: -0.625 local terms energy: -263.600659 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -977.915386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.915386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.315386 (E_RNA) where: Base-Base interactions energy: -565.317 where: short stacking energy: -241.533 Base-Backbone interact. energy: -0.625 local terms energy: -237.372958 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: -174.600 (S_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: 401 Temperature: 1.150000 Total energy: -960.820568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.820568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.220568 (E_RNA) where: Base-Base interactions energy: -564.854 where: short stacking energy: -242.660 Base-Backbone interact. energy: -0.821 local terms energy: -220.545523 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -174.600 (S_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: 401 Temperature: 1.200000 Total energy: -933.665908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.665908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.865908 (E_RNA) where: Base-Base interactions energy: -535.540 where: short stacking energy: -202.471 Base-Backbone interact. energy: 0.296 local terms energy: -225.621803 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -930.999108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.999108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.599108 (E_RNA) where: Base-Base interactions energy: -519.833 where: short stacking energy: -209.967 Base-Backbone interact. energy: -1.982 local terms energy: -232.783655 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: -176.400 (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: 401 Temperature: 1.300000 Total energy: -904.776787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.776787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.976787 (E_RNA) where: Base-Base interactions energy: -506.944 where: short stacking energy: -198.993 Base-Backbone interact. energy: -0.377 local terms energy: -224.655240 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: -172.800 (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: 401 Temperature: 1.350000 Total energy: -852.096163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.096163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.296163 (E_RNA) where: Base-Base interactions energy: -482.931 where: short stacking energy: -186.446 Base-Backbone interact. energy: 1.102 local terms energy: -197.467015 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: -172.800 (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: 402 Temperature: 0.900000 Total energy: -1074.335263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.335263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.335263 (E_RNA) where: Base-Base interactions energy: -638.709 where: short stacking energy: -254.557 Base-Backbone interact. energy: -0.992 local terms energy: -254.634624 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: -180.000 (S_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: 402 Temperature: 0.950000 Total energy: -1045.727607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.727607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.327607 (E_RNA) where: Base-Base interactions energy: -600.276 where: short stacking energy: -253.925 Base-Backbone interact. energy: 0.391 local terms energy: -269.442641 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: -176.400 (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: 402 Temperature: 1.000000 Total energy: -1018.434318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.434318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.434318 (E_RNA) where: Base-Base interactions energy: -575.825 where: short stacking energy: -244.205 Base-Backbone interact. energy: -3.044 local terms energy: -259.565583 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -981.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321000 (E_RNA) where: Base-Base interactions energy: -565.655 where: short stacking energy: -223.853 Base-Backbone interact. energy: -0.715 local terms energy: -236.950337 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: -178.200 (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: 402 Temperature: 1.100000 Total energy: -977.328430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.328430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.328430 (E_RNA) where: Base-Base interactions energy: -563.794 where: short stacking energy: -241.803 Base-Backbone interact. energy: -0.838 local terms energy: -232.696405 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -947.527686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.527686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.527686 (E_RNA) where: Base-Base interactions energy: -534.793 where: short stacking energy: -214.112 Base-Backbone interact. energy: 4.223 local terms energy: -236.957921 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: -180.000 (S_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: 402 Temperature: 1.200000 Total energy: -942.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289517 (E_RNA) where: Base-Base interactions energy: -522.613 where: short stacking energy: -208.587 Base-Backbone interact. energy: -1.473 local terms energy: -240.203950 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: -178.200 (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: 402 Temperature: 1.250000 Total energy: -919.213984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.213984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.613984 (E_RNA) where: Base-Base interactions energy: -524.984 where: short stacking energy: -211.628 Base-Backbone interact. energy: -0.739 local terms energy: -218.890596 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -174.600 (S_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: -922.743940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.743940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.143940 (E_RNA) where: Base-Base interactions energy: -519.627 where: short stacking energy: -206.272 Base-Backbone interact. energy: -0.410 local terms energy: -228.107154 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -881.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.125116 (E_RNA) where: Base-Base interactions energy: -509.719 where: short stacking energy: -216.416 Base-Backbone interact. energy: 1.749 local terms energy: -201.154156 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: -172.800 (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: 403 Temperature: 0.900000 Total energy: -1084.226533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.226533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.026533 (E_RNA) where: Base-Base interactions energy: -624.305 where: short stacking energy: -253.113 Base-Backbone interact. energy: -1.706 local terms energy: -280.014861 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: -178.200 (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: 403 Temperature: 0.950000 Total energy: -1037.025507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.025507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.025507 (E_RNA) where: Base-Base interactions energy: -593.766 where: short stacking energy: -256.869 Base-Backbone interact. energy: -0.371 local terms energy: -271.888486 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1025.380949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.380949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.980949 (E_RNA) where: Base-Base interactions energy: -582.249 where: short stacking energy: -240.878 Base-Backbone interact. energy: -0.712 local terms energy: -266.019395 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: -176.400 (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: 403 Temperature: 1.050000 Total energy: -976.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.413451 (E_RNA) where: Base-Base interactions energy: -563.659 where: short stacking energy: -238.846 Base-Backbone interact. energy: -0.145 local terms energy: -234.610305 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: -178.200 (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: 403 Temperature: 1.100000 Total energy: -974.445187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.445187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.645187 (E_RNA) where: Base-Base interactions energy: -557.318 where: short stacking energy: -233.376 Base-Backbone interact. energy: -0.263 local terms energy: -244.064936 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -958.753530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.753530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.153530 (E_RNA) where: Base-Base interactions energy: -546.347 where: short stacking energy: -228.294 Base-Backbone interact. energy: -1.605 local terms energy: -236.201803 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: -174.600 (S_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: 403 Temperature: 1.200000 Total energy: -960.399136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.399136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.999136 (E_RNA) where: Base-Base interactions energy: -560.901 where: short stacking energy: -229.947 Base-Backbone interact. energy: 0.605 local terms energy: -223.702609 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: -176.400 (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: 403 Temperature: 1.250000 Total energy: -926.951528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.951528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.951528 (E_RNA) where: Base-Base interactions energy: -530.781 where: short stacking energy: -216.148 Base-Backbone interact. energy: 0.399 local terms energy: -216.569152 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: -180.000 (S_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: 403 Temperature: 1.300000 Total energy: -911.725582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.725582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.725582 (E_RNA) where: Base-Base interactions energy: -512.402 where: short stacking energy: -207.862 Base-Backbone interact. energy: -0.155 local terms energy: -228.168504 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -880.755000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.755000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.155000 (E_RNA) where: Base-Base interactions energy: -500.006 where: short stacking energy: -202.447 Base-Backbone interact. energy: -0.768 local terms energy: -205.380635 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1075.582092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.582092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.582092 (E_RNA) where: Base-Base interactions energy: -623.828 where: short stacking energy: -242.275 Base-Backbone interact. energy: -1.964 local terms energy: -269.789130 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -72.576 Dist. restrs. and SS energy: -180.000 (S_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: 404 Temperature: 0.950000 Total energy: -1039.638223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.638223 (E_RNA) where: Base-Base interactions energy: -606.964 where: short stacking energy: -257.201 Base-Backbone interact. energy: -0.175 local terms energy: -261.499182 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1021.524721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.524721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.324721 (E_RNA) where: Base-Base interactions energy: -576.200 where: short stacking energy: -234.006 Base-Backbone interact. energy: -0.831 local terms energy: -266.293384 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -178.200 (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: 404 Temperature: 1.050000 Total energy: -984.110324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.110324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.110324 (E_RNA) where: Base-Base interactions energy: -566.694 where: short stacking energy: -237.442 Base-Backbone interact. energy: -2.517 local terms energy: -243.899626 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -975.072793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.072793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.272793 (E_RNA) where: Base-Base interactions energy: -558.093 where: short stacking energy: -243.935 Base-Backbone interact. energy: -0.572 local terms energy: -243.607268 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -958.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.760129 (E_RNA) where: Base-Base interactions energy: -541.862 where: short stacking energy: -218.697 Base-Backbone interact. energy: -0.671 local terms energy: -241.227135 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -954.939119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.939119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.939119 (E_RNA) where: Base-Base interactions energy: -543.863 where: short stacking energy: -211.897 Base-Backbone interact. energy: -1.249 local terms energy: -229.827001 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -933.848658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.848658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448658 (E_RNA) where: Base-Base interactions energy: -518.218 where: short stacking energy: -203.681 Base-Backbone interact. energy: -2.358 local terms energy: -236.871816 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: -176.400 (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: 404 Temperature: 1.300000 Total energy: -906.756327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.756327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.956327 (E_RNA) where: Base-Base interactions energy: -516.036 where: short stacking energy: -212.518 Base-Backbone interact. energy: -0.124 local terms energy: -217.796728 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: -172.800 (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: 404 Temperature: 1.350000 Total energy: -895.400736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.400736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.000736 (E_RNA) where: Base-Base interactions energy: -513.938 where: short stacking energy: -204.920 Base-Backbone interact. energy: 0.229 local terms energy: -214.292025 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: -167.400 (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: 405 Temperature: 0.900000 Total energy: -1069.502911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.502911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.302911 (E_RNA) where: Base-Base interactions energy: -615.548 where: short stacking energy: -249.779 Base-Backbone interact. energy: -2.554 local terms energy: -273.200566 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: -178.200 (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: 405 Temperature: 0.950000 Total energy: -1036.749711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.749711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.549711 (E_RNA) where: Base-Base interactions energy: -592.713 where: short stacking energy: -258.530 Base-Backbone interact. energy: -1.895 local terms energy: -263.940928 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: -178.200 (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: 405 Temperature: 1.000000 Total energy: -1019.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.169428 (E_RNA) where: Base-Base interactions energy: -596.695 where: short stacking energy: -250.852 Base-Backbone interact. energy: 2.507 local terms energy: -252.981598 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -77.457 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -998.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.905390 (E_RNA) where: Base-Base interactions energy: -574.058 where: short stacking energy: -240.361 Base-Backbone interact. energy: -0.981 local terms energy: -250.867233 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -992.980201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.980201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.580201 (E_RNA) where: Base-Base interactions energy: -568.835 where: short stacking energy: -237.774 Base-Backbone interact. energy: -0.964 local terms energy: -246.780438 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: -176.400 (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: 405 Temperature: 1.150000 Total energy: -963.964302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.964302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.364302 (E_RNA) where: Base-Base interactions energy: -558.991 where: short stacking energy: -231.869 Base-Backbone interact. energy: -1.229 local terms energy: -229.144163 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -953.879554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.879554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.879554 (E_RNA) where: Base-Base interactions energy: -548.039 where: short stacking energy: -230.898 Base-Backbone interact. energy: -1.556 local terms energy: -233.284378 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: -171.000 (S_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: 405 Temperature: 1.250000 Total energy: -928.747227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.747227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.947227 (E_RNA) where: Base-Base interactions energy: -519.820 where: short stacking energy: -208.015 Base-Backbone interact. energy: -0.981 local terms energy: -235.145660 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: -172.800 (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: 405 Temperature: 1.300000 Total energy: -899.346506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.346506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.746506 (E_RNA) where: Base-Base interactions energy: -524.440 where: short stacking energy: -202.487 Base-Backbone interact. energy: -2.112 local terms energy: -198.193983 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -899.334097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.334097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.134097 (E_RNA) where: Base-Base interactions energy: -497.641 where: short stacking energy: -196.099 Base-Backbone interact. energy: -0.821 local terms energy: -222.672378 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: -178.200 (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: 406 Temperature: 0.900000 Total energy: -1085.589908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.589908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.589908 (E_RNA) where: Base-Base interactions energy: -632.533 where: short stacking energy: -250.084 Base-Backbone interact. energy: -2.593 local terms energy: -270.463802 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1028.477608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.477608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.477608 (E_RNA) where: Base-Base interactions energy: -584.058 where: short stacking energy: -250.321 Base-Backbone interact. energy: -1.787 local terms energy: -262.632659 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1023.319631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.319631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.719631 (E_RNA) where: Base-Base interactions energy: -584.960 where: short stacking energy: -248.689 Base-Backbone interact. energy: -2.388 local terms energy: -261.372005 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1004.138006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.138006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.338006 (E_RNA) where: Base-Base interactions energy: -590.548 where: short stacking energy: -241.878 Base-Backbone interact. energy: -1.209 local terms energy: -239.581174 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -172.800 (S_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: 406 Temperature: 1.100000 Total energy: -963.433897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.433897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.033897 (E_RNA) where: Base-Base interactions energy: -554.406 where: short stacking energy: -226.368 Base-Backbone interact. energy: -0.483 local terms energy: -232.144418 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: -176.400 (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: 406 Temperature: 1.150000 Total energy: -966.251446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.251446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.851446 (E_RNA) where: Base-Base interactions energy: -549.667 where: short stacking energy: -229.701 Base-Backbone interact. energy: -0.024 local terms energy: -240.159826 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -176.400 (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: 406 Temperature: 1.200000 Total energy: -920.646548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.646548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.046548 (E_RNA) where: Base-Base interactions energy: -528.578 where: short stacking energy: -223.706 Base-Backbone interact. energy: 1.648 local terms energy: -219.116650 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: -174.600 (S_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: 406 Temperature: 1.250000 Total energy: -929.419869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.419869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.819869 (E_RNA) where: Base-Base interactions energy: -527.901 where: short stacking energy: -219.917 Base-Backbone interact. energy: -0.588 local terms energy: -235.331504 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -893.935961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.535961 (E_RNA) where: Base-Base interactions energy: -493.318 where: short stacking energy: -189.398 Base-Backbone interact. energy: 0.893 local terms energy: -225.111758 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -899.109010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.109010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.909010 (E_RNA) where: Base-Base interactions energy: -509.493 where: short stacking energy: -203.701 Base-Backbone interact. energy: -1.324 local terms energy: -210.091896 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: -178.200 (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: 407 Temperature: 0.900000 Total energy: -1076.022832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.022832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.022832 (E_RNA) where: Base-Base interactions energy: -628.240 where: short stacking energy: -249.174 Base-Backbone interact. energy: -2.271 local terms energy: -265.511960 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1020.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.346170 (E_RNA) where: Base-Base interactions energy: -578.047 where: short stacking energy: -249.481 Base-Backbone interact. energy: -1.602 local terms energy: -260.697514 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: -180.000 (S_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: 407 Temperature: 1.000000 Total energy: -1005.762238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.762238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.762238 (E_RNA) where: Base-Base interactions energy: -571.213 where: short stacking energy: -236.127 Base-Backbone interact. energy: 0.787 local terms energy: -264.336747 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1007.011251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.011251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.011251 (E_RNA) where: Base-Base interactions energy: -573.437 where: short stacking energy: -250.526 Base-Backbone interact. energy: -0.232 local terms energy: -253.342121 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -70.675 Dist. restrs. and SS energy: -180.000 (S_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: 407 Temperature: 1.100000 Total energy: -966.567420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.567420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.167420 (E_RNA) where: Base-Base interactions energy: -540.388 where: short stacking energy: -216.669 Base-Backbone interact. energy: -2.340 local terms energy: -247.439925 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: -176.400 (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: 407 Temperature: 1.150000 Total energy: -972.033526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.033526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.633526 (E_RNA) where: Base-Base interactions energy: -557.525 where: short stacking energy: -226.755 Base-Backbone interact. energy: -0.130 local terms energy: -237.978191 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -176.400 (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: 407 Temperature: 1.200000 Total energy: -950.877062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.877062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.477062 (E_RNA) where: Base-Base interactions energy: -528.437 where: short stacking energy: -208.399 Base-Backbone interact. energy: -1.103 local terms energy: -244.936818 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: -176.400 (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: 407 Temperature: 1.250000 Total energy: -919.039451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.039451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.439451 (E_RNA) where: Base-Base interactions energy: -504.469 where: short stacking energy: -208.784 Base-Backbone interact. energy: 1.139 local terms energy: -241.110183 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: -174.600 (S_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: 407 Temperature: 1.300000 Total energy: -900.354067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.354067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.954067 (E_RNA) where: Base-Base interactions energy: -507.089 where: short stacking energy: -194.769 Base-Backbone interact. energy: -0.426 local terms energy: -216.439002 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -893.111593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.111593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.911593 (E_RNA) where: Base-Base interactions energy: -511.153 where: short stacking energy: -194.803 Base-Backbone interact. energy: 2.092 local terms energy: -205.851079 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: -178.200 (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: 408 Temperature: 0.900000 Total energy: -1083.958612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.958612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.958612 (E_RNA) where: Base-Base interactions energy: -626.953 where: short stacking energy: -251.923 Base-Backbone interact. energy: -2.376 local terms energy: -274.630006 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1046.943583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.943583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.543583 (E_RNA) where: Base-Base interactions energy: -609.284 where: short stacking energy: -249.594 Base-Backbone interact. energy: -2.776 local terms energy: -258.483607 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: -176.400 (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: 408 Temperature: 1.000000 Total energy: -1023.298195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.298195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.298195 (E_RNA) where: Base-Base interactions energy: -593.438 where: short stacking energy: -252.021 Base-Backbone interact. energy: -3.163 local terms energy: -246.696635 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: -180.000 (S_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: 408 Temperature: 1.050000 Total energy: -1012.585794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.585794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.985794 (E_RNA) where: Base-Base interactions energy: -580.528 where: short stacking energy: -240.526 Base-Backbone interact. energy: -2.131 local terms energy: -255.326994 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: -174.600 (S_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: 408 Temperature: 1.100000 Total energy: -978.433972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.433972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.433972 (E_RNA) where: Base-Base interactions energy: -570.165 where: short stacking energy: -242.336 Base-Backbone interact. energy: -0.828 local terms energy: -227.441694 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -954.148284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.148284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.748284 (E_RNA) where: Base-Base interactions energy: -533.596 where: short stacking energy: -212.135 Base-Backbone interact. energy: -1.488 local terms energy: -242.664191 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: -176.400 (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: 408 Temperature: 1.200000 Total energy: -961.585332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.585332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.385332 (E_RNA) where: Base-Base interactions energy: -541.592 where: short stacking energy: -229.104 Base-Backbone interact. energy: -1.088 local terms energy: -240.705572 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: -178.200 (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: 408 Temperature: 1.250000 Total energy: -930.894227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.894227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.494227 (E_RNA) where: Base-Base interactions energy: -538.286 where: short stacking energy: -218.880 Base-Backbone interact. energy: -1.424 local terms energy: -214.783561 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: -176.400 (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: 408 Temperature: 1.300000 Total energy: -913.103616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.103616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.903616 (E_RNA) where: Base-Base interactions energy: -524.541 where: short stacking energy: -217.191 Base-Backbone interact. energy: 2.272 local terms energy: -212.633766 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: -178.200 (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: 408 Temperature: 1.350000 Total energy: -878.780427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.780427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.980427 (E_RNA) where: Base-Base interactions energy: -496.257 where: short stacking energy: -192.223 Base-Backbone interact. energy: -0.946 local terms energy: -208.777440 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -172.800 (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: 409 Temperature: 0.900000 Total energy: -1085.579641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.579641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.579641 (E_RNA) where: Base-Base interactions energy: -640.168 where: short stacking energy: -243.847 Base-Backbone interact. energy: -0.052 local terms energy: -265.359810 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1047.285116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.285116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.085116 (E_RNA) where: Base-Base interactions energy: -599.406 where: short stacking energy: -263.433 Base-Backbone interact. energy: -0.650 local terms energy: -269.029443 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: -178.200 (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: 409 Temperature: 1.000000 Total energy: -1019.611297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.611297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.211297 (E_RNA) where: Base-Base interactions energy: -585.529 where: short stacking energy: -243.289 Base-Backbone interact. energy: -1.631 local terms energy: -256.050769 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: -176.400 (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: 409 Temperature: 1.050000 Total energy: -1003.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.363509 (E_RNA) where: Base-Base interactions energy: -580.664 where: short stacking energy: -224.309 Base-Backbone interact. energy: 0.359 local terms energy: -250.058141 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -172.800 (S_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: 409 Temperature: 1.100000 Total energy: -979.308729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.308729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.308729 (E_RNA) where: Base-Base interactions energy: -563.822 where: short stacking energy: -240.518 Base-Backbone interact. energy: -0.901 local terms energy: -234.586142 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -65.314 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -954.142365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.142365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.542365 (E_RNA) where: Base-Base interactions energy: -543.210 where: short stacking energy: -227.595 Base-Backbone interact. energy: 0.229 local terms energy: -236.561692 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -952.821890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.821890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.021890 (E_RNA) where: Base-Base interactions energy: -542.673 where: short stacking energy: -225.953 Base-Backbone interact. energy: -0.333 local terms energy: -237.016081 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -931.296449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.296449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.896449 (E_RNA) where: Base-Base interactions energy: -548.708 where: short stacking energy: -223.306 Base-Backbone interact. energy: -0.125 local terms energy: -206.063295 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: -176.400 (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: 409 Temperature: 1.300000 Total energy: -918.732498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.732498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.332498 (E_RNA) where: Base-Base interactions energy: -524.837 where: short stacking energy: -214.766 Base-Backbone interact. energy: -0.594 local terms energy: -216.901548 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: -176.400 (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: -905.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.985216 (E_RNA) where: Base-Base interactions energy: -519.952 where: short stacking energy: -223.367 Base-Backbone interact. energy: -0.452 local terms energy: -205.581349 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1088.018871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.018871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.018871 (E_RNA) where: Base-Base interactions energy: -640.036 where: short stacking energy: -253.587 Base-Backbone interact. energy: -1.238 local terms energy: -266.744971 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -70.153 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1035.476168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.476168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.276168 (E_RNA) where: Base-Base interactions energy: -600.556 where: short stacking energy: -252.904 Base-Backbone interact. energy: -3.140 local terms energy: -253.580526 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: -178.200 (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: 410 Temperature: 1.000000 Total energy: -1015.146209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.146209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.546209 (E_RNA) where: Base-Base interactions energy: -586.939 where: short stacking energy: -251.603 Base-Backbone interact. energy: -2.395 local terms energy: -251.212452 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: -174.600 (S_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: 410 Temperature: 1.050000 Total energy: -1006.010479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.010479 (E_RNA) where: Base-Base interactions energy: -569.307 where: short stacking energy: -232.768 Base-Backbone interact. energy: -2.028 local terms energy: -254.675588 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -72.402 Dist. restrs. and SS energy: -180.000 (S_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: 410 Temperature: 1.100000 Total energy: -976.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.101489 (E_RNA) where: Base-Base interactions energy: -556.633 where: short stacking energy: -234.033 Base-Backbone interact. energy: -1.615 local terms energy: -241.853033 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: -176.400 (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: 410 Temperature: 1.150000 Total energy: -972.907651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.907651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.707651 (E_RNA) where: Base-Base interactions energy: -558.817 where: short stacking energy: -230.163 Base-Backbone interact. energy: -1.166 local terms energy: -243.724595 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: -169.200 (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: 410 Temperature: 1.200000 Total energy: -943.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.298214 (E_RNA) where: Base-Base interactions energy: -551.600 where: short stacking energy: -236.248 Base-Backbone interact. energy: -1.565 local terms energy: -216.133366 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -937.243079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.243079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.643079 (E_RNA) where: Base-Base interactions energy: -538.571 where: short stacking energy: -207.672 Base-Backbone interact. energy: -1.052 local terms energy: -223.020259 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -904.594087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.594087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.994087 (E_RNA) where: Base-Base interactions energy: -513.561 where: short stacking energy: -209.311 Base-Backbone interact. energy: -0.514 local terms energy: -215.919209 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: -174.600 (S_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: -905.460506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.460506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.260506 (E_RNA) where: Base-Base interactions energy: -515.989 where: short stacking energy: -206.070 Base-Backbone interact. energy: 0.235 local terms energy: -211.506540 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: -178.200 (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: 411 Temperature: 0.900000 Total energy: -1083.296842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.296842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.096842 (E_RNA) where: Base-Base interactions energy: -640.426 where: short stacking energy: -266.335 Base-Backbone interact. energy: -2.359 local terms energy: -262.312091 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -178.200 (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: 411 Temperature: 0.950000 Total energy: -1022.103806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.103806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.103806 (E_RNA) where: Base-Base interactions energy: -575.788 where: short stacking energy: -241.718 Base-Backbone interact. energy: -0.466 local terms energy: -265.849564 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: -180.000 (S_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: 411 Temperature: 1.000000 Total energy: -1016.985474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.985474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.785474 (E_RNA) where: Base-Base interactions energy: -576.491 where: short stacking energy: -237.222 Base-Backbone interact. energy: -1.004 local terms energy: -261.290359 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: -178.200 (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: 411 Temperature: 1.050000 Total energy: -985.655395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.655395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.055395 (E_RNA) where: Base-Base interactions energy: -561.687 where: short stacking energy: -232.120 Base-Backbone interact. energy: 1.509 local terms energy: -250.877624 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: -174.600 (S_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: -989.621426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.621426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.621426 (E_RNA) where: Base-Base interactions energy: -555.744 where: short stacking energy: -227.676 Base-Backbone interact. energy: 0.553 local terms energy: -254.430887 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -180.000 (S_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: 411 Temperature: 1.150000 Total energy: -974.750644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.750644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.550644 (E_RNA) where: Base-Base interactions energy: -561.039 where: short stacking energy: -231.845 Base-Backbone interact. energy: 0.870 local terms energy: -236.381136 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -178.200 (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: 411 Temperature: 1.200000 Total energy: -940.024144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.024144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.424144 (E_RNA) where: Base-Base interactions energy: -546.647 where: short stacking energy: -204.332 Base-Backbone interact. energy: -0.778 local terms energy: -217.999430 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -949.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.999224 (E_RNA) where: Base-Base interactions energy: -531.992 where: short stacking energy: -218.652 Base-Backbone interact. energy: 0.439 local terms energy: -245.446379 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: -172.800 (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: 411 Temperature: 1.300000 Total energy: -906.141575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.141575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.341575 (E_RNA) where: Base-Base interactions energy: -516.577 where: short stacking energy: -218.498 Base-Backbone interact. energy: 0.819 local terms energy: -217.583340 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -172.800 (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: 411 Temperature: 1.350000 Total energy: -889.817612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.817612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.417612 (E_RNA) where: Base-Base interactions energy: -478.866 where: short stacking energy: -187.629 Base-Backbone interact. energy: -2.209 local terms energy: -232.342952 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: -176.400 (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: 412 Temperature: 0.900000 Total energy: -1096.689009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.689009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.689009 (E_RNA) where: Base-Base interactions energy: -645.106 where: short stacking energy: -264.521 Base-Backbone interact. energy: -1.154 local terms energy: -270.428577 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1034.616299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.616299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.816299 (E_RNA) where: Base-Base interactions energy: -590.375 where: short stacking energy: -246.822 Base-Backbone interact. energy: 1.052 local terms energy: -272.494096 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1021.899678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.899678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.099678 (E_RNA) where: Base-Base interactions energy: -573.962 where: short stacking energy: -240.247 Base-Backbone interact. energy: -3.249 local terms energy: -271.888725 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -172.800 (S_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: 412 Temperature: 1.050000 Total energy: -979.019607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.019607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.819607 (E_RNA) where: Base-Base interactions energy: -556.149 where: short stacking energy: -227.366 Base-Backbone interact. energy: -1.180 local terms energy: -252.491328 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: -169.200 (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: 412 Temperature: 1.100000 Total energy: -971.849299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.849299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.449299 (E_RNA) where: Base-Base interactions energy: -555.242 where: short stacking energy: -229.310 Base-Backbone interact. energy: -2.286 local terms energy: -237.921124 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -176.400 (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: 412 Temperature: 1.150000 Total energy: -950.233062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.233062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.833062 (E_RNA) where: Base-Base interactions energy: -531.800 where: short stacking energy: -217.659 Base-Backbone interact. energy: -0.560 local terms energy: -241.472712 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: -176.400 (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: 412 Temperature: 1.200000 Total energy: -936.530002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.530002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.530002 (E_RNA) where: Base-Base interactions energy: -535.141 where: short stacking energy: -221.867 Base-Backbone interact. energy: -0.772 local terms energy: -220.616787 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: -180.000 (S_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: -917.494879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.494879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.894879 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -212.281 Base-Backbone interact. energy: -0.611 local terms energy: -227.412986 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -872.338572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.338572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.938572 (E_RNA) where: Base-Base interactions energy: -516.203 where: short stacking energy: -205.844 Base-Backbone interact. energy: -0.440 local terms energy: -179.295281 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: -176.400 (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: 412 Temperature: 1.350000 Total energy: -910.386896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.386896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.986896 (E_RNA) where: Base-Base interactions energy: -522.313 where: short stacking energy: -207.939 Base-Backbone interact. energy: -0.992 local terms energy: -219.682132 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: -167.400 (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: 413 Temperature: 0.900000 Total energy: -1082.166699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.166699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.766699 (E_RNA) where: Base-Base interactions energy: -640.734 where: short stacking energy: -269.948 Base-Backbone interact. energy: 0.507 local terms energy: -265.540150 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -176.400 (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: 413 Temperature: 0.950000 Total energy: -1019.134409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.134409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.934409 (E_RNA) where: Base-Base interactions energy: -577.237 where: short stacking energy: -236.642 Base-Backbone interact. energy: -1.446 local terms energy: -262.250733 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -76.444 Dist. restrs. and SS energy: -178.200 (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: 413 Temperature: 1.000000 Total energy: -1005.693262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.693262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.093262 (E_RNA) where: Base-Base interactions energy: -564.552 where: short stacking energy: -237.319 Base-Backbone interact. energy: -1.424 local terms energy: -265.117103 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1000.374875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.374875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.374875 (E_RNA) where: Base-Base interactions energy: -565.604 where: short stacking energy: -226.734 Base-Backbone interact. energy: -0.602 local terms energy: -254.169074 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -973.669278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.669278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.669278 (E_RNA) where: Base-Base interactions energy: -560.866 where: short stacking energy: -230.284 Base-Backbone interact. energy: -1.716 local terms energy: -240.086678 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -171.000 (S_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: -959.393256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.393256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.993256 (E_RNA) where: Base-Base interactions energy: -550.518 where: short stacking energy: -216.073 Base-Backbone interact. energy: 0.186 local terms energy: -232.660739 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: -176.400 (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: 413 Temperature: 1.200000 Total energy: -939.937665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.937665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.737665 (E_RNA) where: Base-Base interactions energy: -535.352 where: short stacking energy: -219.113 Base-Backbone interact. energy: -0.104 local terms energy: -226.281130 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -178.200 (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: 413 Temperature: 1.250000 Total energy: -921.711178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.711178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.311178 (E_RNA) where: Base-Base interactions energy: -532.015 where: short stacking energy: -222.392 Base-Backbone interact. energy: -0.413 local terms energy: -212.883842 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: -176.400 (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: -909.081652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.081652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.681652 (E_RNA) where: Base-Base interactions energy: -514.925 where: short stacking energy: -218.092 Base-Backbone interact. energy: 2.556 local terms energy: -220.312621 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: -176.400 (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: 413 Temperature: 1.350000 Total energy: -897.977194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.977194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.177194 (E_RNA) where: Base-Base interactions energy: -509.633 where: short stacking energy: -204.187 Base-Backbone interact. energy: -0.463 local terms energy: -215.081326 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: -172.800 (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: 414 Temperature: 0.900000 Total energy: -1089.903319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.903319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.903319 (E_RNA) where: Base-Base interactions energy: -636.072 where: short stacking energy: -254.794 Base-Backbone interact. energy: -1.760 local terms energy: -272.071017 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1037.017590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.017590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.817590 (E_RNA) where: Base-Base interactions energy: -601.285 where: short stacking energy: -255.577 Base-Backbone interact. energy: -3.275 local terms energy: -254.257451 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: -178.200 (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: 414 Temperature: 1.000000 Total energy: -1002.636381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.636381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.036381 (E_RNA) where: Base-Base interactions energy: -579.800 where: short stacking energy: -236.921 Base-Backbone interact. energy: -1.263 local terms energy: -246.973532 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -989.427635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.427635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.427635 (E_RNA) where: Base-Base interactions energy: -555.995 where: short stacking energy: -232.941 Base-Backbone interact. energy: -0.636 local terms energy: -252.797162 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -991.608436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.608436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.608436 (E_RNA) where: Base-Base interactions energy: -570.552 where: short stacking energy: -231.331 Base-Backbone interact. energy: 0.187 local terms energy: -241.243101 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -966.749600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.749600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.549600 (E_RNA) where: Base-Base interactions energy: -550.142 where: short stacking energy: -232.494 Base-Backbone interact. energy: 0.463 local terms energy: -238.870178 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: -178.200 (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: 414 Temperature: 1.200000 Total energy: -935.451440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.451440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.651440 (E_RNA) where: Base-Base interactions energy: -535.260 where: short stacking energy: -209.163 Base-Backbone interact. energy: -1.269 local terms energy: -226.122630 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: -172.800 (S_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: 414 Temperature: 1.250000 Total energy: -889.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.194904 (E_RNA) where: Base-Base interactions energy: -506.930 where: short stacking energy: -206.157 Base-Backbone interact. energy: -0.480 local terms energy: -207.784772 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: -174.600 (S_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: 414 Temperature: 1.300000 Total energy: -889.827622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.827622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.227622 (E_RNA) where: Base-Base interactions energy: -520.015 where: short stacking energy: -214.558 Base-Backbone interact. energy: -1.704 local terms energy: -202.508385 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: -165.600 (S_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: -881.817054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.817054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.217054 (E_RNA) where: Base-Base interactions energy: -507.171 where: short stacking energy: -209.290 Base-Backbone interact. energy: -0.163 local terms energy: -199.882260 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1081.606986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.606986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.406986 (E_RNA) where: Base-Base interactions energy: -646.096 where: short stacking energy: -265.292 Base-Backbone interact. energy: 1.501 local terms energy: -258.811544 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -71.652 Dist. restrs. and SS energy: -178.200 (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: 415 Temperature: 0.950000 Total energy: -1027.520185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.520185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.520185 (E_RNA) where: Base-Base interactions energy: -586.757 where: short stacking energy: -260.851 Base-Backbone interact. energy: -2.584 local terms energy: -258.178815 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: -180.000 (S_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: 415 Temperature: 1.000000 Total energy: -1014.833125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.833125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.433125 (E_RNA) where: Base-Base interactions energy: -573.415 where: short stacking energy: -250.081 Base-Backbone interact. energy: -0.965 local terms energy: -264.053588 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: -176.400 (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: 415 Temperature: 1.050000 Total energy: -988.327665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.327665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.127665 (E_RNA) where: Base-Base interactions energy: -566.883 where: short stacking energy: -242.932 Base-Backbone interact. energy: -1.142 local terms energy: -242.102980 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: -178.200 (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: 415 Temperature: 1.100000 Total energy: -972.522816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.522816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.122816 (E_RNA) where: Base-Base interactions energy: -563.038 where: short stacking energy: -240.753 Base-Backbone interact. energy: -0.098 local terms energy: -232.987118 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: -176.400 (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: 415 Temperature: 1.150000 Total energy: -964.456446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.456446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.456446 (E_RNA) where: Base-Base interactions energy: -546.283 where: short stacking energy: -230.402 Base-Backbone interact. energy: -1.172 local terms energy: -237.001508 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: -180.000 (S_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: 415 Temperature: 1.200000 Total energy: -945.735594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.735594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.735594 (E_RNA) where: Base-Base interactions energy: -537.455 where: short stacking energy: -211.248 Base-Backbone interact. energy: 5.999 local terms energy: -234.279615 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -921.387036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.387036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.787036 (E_RNA) where: Base-Base interactions energy: -528.577 where: short stacking energy: -217.328 Base-Backbone interact. energy: -1.067 local terms energy: -217.142609 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -923.299623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.299623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.099623 (E_RNA) where: Base-Base interactions energy: -515.649 where: short stacking energy: -211.431 Base-Backbone interact. energy: -0.303 local terms energy: -229.148354 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: -178.200 (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: 415 Temperature: 1.350000 Total energy: -873.216881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.216881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.016881 (E_RNA) where: Base-Base interactions energy: -496.382 where: short stacking energy: -200.573 Base-Backbone interact. energy: -1.982 local terms energy: -205.652441 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -169.200 (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: 416 Temperature: 0.900000 Total energy: -1040.567416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.567416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.767416 (E_RNA) where: Base-Base interactions energy: -608.900 where: short stacking energy: -256.642 Base-Backbone interact. energy: -2.149 local terms energy: -256.718628 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1064.590438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.590438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.990438 (E_RNA) where: Base-Base interactions energy: -622.346 where: short stacking energy: -249.222 Base-Backbone interact. energy: -2.946 local terms energy: -264.698972 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: -174.600 (S_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: 416 Temperature: 1.000000 Total energy: -1009.286822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.286822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.286822 (E_RNA) where: Base-Base interactions energy: -560.540 where: short stacking energy: -237.849 Base-Backbone interact. energy: -1.085 local terms energy: -267.661856 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1006.623132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.623132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.423132 (E_RNA) where: Base-Base interactions energy: -582.105 where: short stacking energy: -248.770 Base-Backbone interact. energy: -0.085 local terms energy: -246.232639 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: -178.200 (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: 416 Temperature: 1.100000 Total energy: -985.834032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.834032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.834032 (E_RNA) where: Base-Base interactions energy: -561.525 where: short stacking energy: -240.860 Base-Backbone interact. energy: -1.425 local terms energy: -242.883860 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: -180.000 (S_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: 416 Temperature: 1.150000 Total energy: -949.085707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.085707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.685707 (E_RNA) where: Base-Base interactions energy: -532.410 where: short stacking energy: -225.454 Base-Backbone interact. energy: -0.897 local terms energy: -239.378456 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: -176.400 (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: 416 Temperature: 1.200000 Total energy: -920.461639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.461639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.061639 (E_RNA) where: Base-Base interactions energy: -527.745 where: short stacking energy: -224.107 Base-Backbone interact. energy: -1.224 local terms energy: -215.093177 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: -176.400 (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: 416 Temperature: 1.250000 Total energy: -943.265684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.265684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.865684 (E_RNA) where: Base-Base interactions energy: -522.403 where: short stacking energy: -216.641 Base-Backbone interact. energy: -2.487 local terms energy: -241.976037 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: -176.400 (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: 416 Temperature: 1.300000 Total energy: -919.382278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.382278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.782278 (E_RNA) where: Base-Base interactions energy: -525.308 where: short stacking energy: -212.651 Base-Backbone interact. energy: -0.476 local terms energy: -218.997812 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: -174.600 (S_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: 416 Temperature: 1.350000 Total energy: -893.217056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.217056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.217056 (E_RNA) where: Base-Base interactions energy: -506.334 where: short stacking energy: -197.128 Base-Backbone interact. energy: -1.509 local terms energy: -205.373504 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1061.913555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.913555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.113555 (E_RNA) where: Base-Base interactions energy: -598.234 where: short stacking energy: -250.938 Base-Backbone interact. energy: -1.573 local terms energy: -289.305780 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1065.099345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.099345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.899345 (E_RNA) where: Base-Base interactions energy: -624.371 where: short stacking energy: -252.733 Base-Backbone interact. energy: -1.866 local terms energy: -260.662519 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: -178.200 (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: 417 Temperature: 1.000000 Total energy: -999.007891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.007891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.607891 (E_RNA) where: Base-Base interactions energy: -569.631 where: short stacking energy: -244.298 Base-Backbone interact. energy: -1.911 local terms energy: -251.066364 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: -176.400 (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: 417 Temperature: 1.050000 Total energy: -999.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.792891 (E_RNA) where: Base-Base interactions energy: -563.155 where: short stacking energy: -236.076 Base-Backbone interact. energy: -0.700 local terms energy: -257.938240 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: -178.200 (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: 417 Temperature: 1.100000 Total energy: -992.329730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.329730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.729730 (E_RNA) where: Base-Base interactions energy: -566.817 where: short stacking energy: -242.229 Base-Backbone interact. energy: -1.273 local terms energy: -249.639208 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: -174.600 (S_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: 417 Temperature: 1.150000 Total energy: -949.431430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.431430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.231430 (E_RNA) where: Base-Base interactions energy: -555.489 where: short stacking energy: -224.060 Base-Backbone interact. energy: 0.481 local terms energy: -216.222946 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: -178.200 (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: 417 Temperature: 1.200000 Total energy: -958.837158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.837158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.637158 (E_RNA) where: Base-Base interactions energy: -552.493 where: short stacking energy: -234.441 Base-Backbone interact. energy: -1.005 local terms energy: -227.139351 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: -178.200 (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: 417 Temperature: 1.250000 Total energy: -927.848849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.848849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.648849 (E_RNA) where: Base-Base interactions energy: -535.588 where: short stacking energy: -204.738 Base-Backbone interact. energy: -0.625 local terms energy: -222.436647 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: -169.200 (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: 417 Temperature: 1.300000 Total energy: -938.995427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.995427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.795427 (E_RNA) where: Base-Base interactions energy: -530.020 where: short stacking energy: -219.190 Base-Backbone interact. energy: -1.184 local terms energy: -229.591255 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: -178.200 (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: 417 Temperature: 1.350000 Total energy: -883.023987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.023987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.823987 (E_RNA) where: Base-Base interactions energy: -496.443 where: short stacking energy: -208.169 Base-Backbone interact. energy: 0.430 local terms energy: -217.811611 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: -169.200 (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: 418 Temperature: 0.900000 Total energy: -1048.590440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.590440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.990440 (E_RNA) where: Base-Base interactions energy: -605.589 where: short stacking energy: -254.003 Base-Backbone interact. energy: -1.600 local terms energy: -266.801145 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -74.531 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1083.370175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.370175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.370175 (E_RNA) where: Base-Base interactions energy: -622.843 where: short stacking energy: -248.460 Base-Backbone interact. energy: -3.421 local terms energy: -277.106170 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -180.000 (S_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: 418 Temperature: 1.000000 Total energy: -1004.617653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.617653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.417653 (E_RNA) where: Base-Base interactions energy: -557.375 where: short stacking energy: -240.238 Base-Backbone interact. energy: -1.527 local terms energy: -267.516217 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: -178.200 (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: 418 Temperature: 1.050000 Total energy: -980.594489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.594489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.594489 (E_RNA) where: Base-Base interactions energy: -554.711 where: short stacking energy: -229.214 Base-Backbone interact. energy: -1.561 local terms energy: -244.323002 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: -180.000 (S_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: 418 Temperature: 1.100000 Total energy: -971.548469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.548469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.348469 (E_RNA) where: Base-Base interactions energy: -556.527 where: short stacking energy: -223.188 Base-Backbone interact. energy: -0.875 local terms energy: -235.946409 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: -178.200 (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: 418 Temperature: 1.150000 Total energy: -967.516796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.516796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.316796 (E_RNA) where: Base-Base interactions energy: -553.224 where: short stacking energy: -232.193 Base-Backbone interact. energy: -0.798 local terms energy: -235.294272 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: -178.200 (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: 418 Temperature: 1.200000 Total energy: -943.696696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.696696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.696696 (E_RNA) where: Base-Base interactions energy: -532.985 where: short stacking energy: -218.316 Base-Backbone interact. energy: -1.240 local terms energy: -229.471564 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -918.743637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.743637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.343637 (E_RNA) where: Base-Base interactions energy: -517.048 where: short stacking energy: -214.023 Base-Backbone interact. energy: 0.636 local terms energy: -225.932082 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: -176.400 (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: 418 Temperature: 1.300000 Total energy: -906.694747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.694747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.894747 (E_RNA) where: Base-Base interactions energy: -515.315 where: short stacking energy: -201.821 Base-Backbone interact. energy: -0.805 local terms energy: -217.775468 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -903.485162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.485162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.085162 (E_RNA) where: Base-Base interactions energy: -519.417 where: short stacking energy: -200.280 Base-Backbone interact. energy: -2.132 local terms energy: -205.536503 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -59.990 Dist. restrs. and SS energy: -176.400 (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: 419 Temperature: 0.900000 Total energy: -1064.731708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.731708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.131708 (E_RNA) where: Base-Base interactions energy: -608.219 where: short stacking energy: -255.591 Base-Backbone interact. energy: -3.481 local terms energy: -278.431886 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1062.540862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.540862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.540862 (E_RNA) where: Base-Base interactions energy: -624.992 where: short stacking energy: -251.464 Base-Backbone interact. energy: -1.470 local terms energy: -256.079100 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1001.515715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.515715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.315715 (E_RNA) where: Base-Base interactions energy: -571.200 where: short stacking energy: -236.329 Base-Backbone interact. energy: 0.989 local terms energy: -253.103924 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: -178.200 (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: 419 Temperature: 1.050000 Total energy: -988.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.297269 (E_RNA) where: Base-Base interactions energy: -551.773 where: short stacking energy: -227.491 Base-Backbone interact. energy: -1.385 local terms energy: -255.139167 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: -180.000 (S_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: 419 Temperature: 1.100000 Total energy: -963.236215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.236215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.836215 (E_RNA) where: Base-Base interactions energy: -549.834 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.908 local terms energy: -236.094730 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: -176.400 (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: 419 Temperature: 1.150000 Total energy: -970.263447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.263447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.263447 (E_RNA) where: Base-Base interactions energy: -558.193 where: short stacking energy: -238.762 Base-Backbone interact. energy: 0.378 local terms energy: -241.448614 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -171.000 (S_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: -933.657323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.657323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.457323 (E_RNA) where: Base-Base interactions energy: -531.347 where: short stacking energy: -212.688 Base-Backbone interact. energy: 0.107 local terms energy: -224.217504 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: -178.200 (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: 419 Temperature: 1.250000 Total energy: -905.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.616257 (E_RNA) where: Base-Base interactions energy: -506.263 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.905 local terms energy: -223.448739 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: -174.600 (S_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: -906.367800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.367800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.767800 (E_RNA) where: Base-Base interactions energy: -515.064 where: short stacking energy: -192.165 Base-Backbone interact. energy: -0.327 local terms energy: -216.377245 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -884.939591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.939591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.939591 (E_RNA) where: Base-Base interactions energy: -490.564 where: short stacking energy: -216.835 Base-Backbone interact. energy: -1.450 local terms energy: -221.925957 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1069.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.181345 (E_RNA) where: Base-Base interactions energy: -624.959 where: short stacking energy: -244.690 Base-Backbone interact. energy: -2.441 local terms energy: -265.781048 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -176.400 (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: 420 Temperature: 0.950000 Total energy: -1040.977303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.977303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.377303 (E_RNA) where: Base-Base interactions energy: -604.119 where: short stacking energy: -256.050 Base-Backbone interact. energy: 0.696 local terms energy: -262.954012 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: -174.600 (S_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: 420 Temperature: 1.000000 Total energy: -991.404718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.404718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.404718 (E_RNA) where: Base-Base interactions energy: -551.001 where: short stacking energy: -218.706 Base-Backbone interact. energy: -1.533 local terms energy: -258.870676 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -983.152762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.152762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.552762 (E_RNA) where: Base-Base interactions energy: -549.060 where: short stacking energy: -224.939 Base-Backbone interact. energy: -0.826 local terms energy: -258.666723 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -64.069 Dist. restrs. and SS energy: -174.600 (S_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: 420 Temperature: 1.100000 Total energy: -962.059365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.059365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.259365 (E_RNA) where: Base-Base interactions energy: -535.987 where: short stacking energy: -229.026 Base-Backbone interact. energy: -1.125 local terms energy: -252.147525 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: -172.800 (S_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: 420 Temperature: 1.150000 Total energy: -957.659645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.659645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.859645 (E_RNA) where: Base-Base interactions energy: -547.564 where: short stacking energy: -226.095 Base-Backbone interact. energy: 2.520 local terms energy: -239.815087 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: -172.800 (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: 420 Temperature: 1.200000 Total energy: -945.752192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.752192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.552192 (E_RNA) where: Base-Base interactions energy: -540.466 where: short stacking energy: -219.324 Base-Backbone interact. energy: 0.907 local terms energy: -227.993469 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: -178.200 (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: 420 Temperature: 1.250000 Total energy: -919.716936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.716936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.316936 (E_RNA) where: Base-Base interactions energy: -522.312 where: short stacking energy: -210.912 Base-Backbone interact. energy: 0.165 local terms energy: -221.169487 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: -176.400 (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: 420 Temperature: 1.300000 Total energy: -921.431403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.431403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.431403 (E_RNA) where: Base-Base interactions energy: -521.620 where: short stacking energy: -220.162 Base-Backbone interact. energy: 0.125 local terms energy: -228.936080 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: -171.000 (S_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: 420 Temperature: 1.350000 Total energy: -870.683315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.683315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.083315 (E_RNA) where: Base-Base interactions energy: -507.789 where: short stacking energy: -208.412 Base-Backbone interact. energy: 1.496 local terms energy: -189.790828 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1082.314937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.314937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.114937 (E_RNA) where: Base-Base interactions energy: -636.373 where: short stacking energy: -263.511 Base-Backbone interact. energy: -3.202 local terms energy: -264.539755 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: -178.200 (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: 421 Temperature: 0.950000 Total energy: -1038.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.229091 (E_RNA) where: Base-Base interactions energy: -592.085 where: short stacking energy: -251.229 Base-Backbone interact. energy: -1.092 local terms energy: -272.052242 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: -172.800 (S_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: 421 Temperature: 1.000000 Total energy: -1010.486020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.486020 (E_RNA) where: Base-Base interactions energy: -567.144 where: short stacking energy: -237.575 Base-Backbone interact. energy: -0.466 local terms energy: -262.876313 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -984.398653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.398653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.198653 (E_RNA) where: Base-Base interactions energy: -554.793 where: short stacking energy: -231.624 Base-Backbone interact. energy: -0.215 local terms energy: -251.190883 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: -178.200 (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: 421 Temperature: 1.100000 Total energy: -962.714598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.714598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.714598 (E_RNA) where: Base-Base interactions energy: -557.209 where: short stacking energy: -237.703 Base-Backbone interact. energy: -0.662 local terms energy: -233.844162 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: -171.000 (S_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: 421 Temperature: 1.150000 Total energy: -959.946859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.946859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.946859 (E_RNA) where: Base-Base interactions energy: -534.383 where: short stacking energy: -214.350 Base-Backbone interact. energy: -2.084 local terms energy: -243.479957 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: -180.000 (S_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: 421 Temperature: 1.200000 Total energy: -925.624320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.624320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.224320 (E_RNA) where: Base-Base interactions energy: -523.402 where: short stacking energy: -200.705 Base-Backbone interact. energy: 1.594 local terms energy: -227.416431 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: -176.400 (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: 421 Temperature: 1.250000 Total energy: -924.989571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.989571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.389571 (E_RNA) where: Base-Base interactions energy: -539.014 where: short stacking energy: -212.992 Base-Backbone interact. energy: -2.028 local terms energy: -209.347937 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -66.921 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -914.038191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.038191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.838191 (E_RNA) where: Base-Base interactions energy: -524.230 where: short stacking energy: -214.263 Base-Backbone interact. energy: -0.951 local terms energy: -210.658042 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: -178.200 (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: 421 Temperature: 1.350000 Total energy: -879.026474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.026474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.826474 (E_RNA) where: Base-Base interactions energy: -500.020 where: short stacking energy: -194.155 Base-Backbone interact. energy: 3.251 local terms energy: -204.056865 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: -178.200 (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: 422 Temperature: 0.900000 Total energy: -1076.384824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.384824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.384824 (E_RNA) where: Base-Base interactions energy: -619.473 where: short stacking energy: -267.824 Base-Backbone interact. energy: -2.801 local terms energy: -274.110975 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1028.467176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.267176 (E_RNA) where: Base-Base interactions energy: -583.769 where: short stacking energy: -253.637 Base-Backbone interact. energy: -0.028 local terms energy: -266.470577 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: -178.200 (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: 422 Temperature: 1.000000 Total energy: -998.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.990041 (E_RNA) where: Base-Base interactions energy: -570.336 where: short stacking energy: -243.340 Base-Backbone interact. energy: -1.906 local terms energy: -249.748673 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: -176.400 (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: 422 Temperature: 1.050000 Total energy: -995.194066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.194066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.794066 (E_RNA) where: Base-Base interactions energy: -569.419 where: short stacking energy: -223.149 Base-Backbone interact. energy: -1.351 local terms energy: -248.024302 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: -176.400 (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: 422 Temperature: 1.100000 Total energy: -978.517209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.517209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.917209 (E_RNA) where: Base-Base interactions energy: -553.929 where: short stacking energy: -239.230 Base-Backbone interact. energy: -1.314 local terms energy: -248.674821 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -174.600 (S_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: 422 Temperature: 1.150000 Total energy: -948.041888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.041888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.641888 (E_RNA) where: Base-Base interactions energy: -547.093 where: short stacking energy: -212.047 Base-Backbone interact. energy: 2.341 local terms energy: -226.889743 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -176.400 (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: 422 Temperature: 1.200000 Total energy: -953.719414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.719414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.519414 (E_RNA) where: Base-Base interactions energy: -553.322 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.303 local terms energy: -221.894493 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: -178.200 (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: 422 Temperature: 1.250000 Total energy: -939.670295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.670295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.070295 (E_RNA) where: Base-Base interactions energy: -544.022 where: short stacking energy: -220.494 Base-Backbone interact. energy: -3.136 local terms energy: -217.912383 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: -174.600 (S_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: 422 Temperature: 1.300000 Total energy: -899.144867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.144867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.744867 (E_RNA) where: Base-Base interactions energy: -520.513 where: short stacking energy: -209.391 Base-Backbone interact. energy: 0.246 local terms energy: -202.477523 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: -176.400 (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: 422 Temperature: 1.350000 Total energy: -881.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.944562 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -198.011 Base-Backbone interact. energy: -2.061 local terms energy: -203.338003 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: -172.800 (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: 423 Temperature: 0.900000 Total energy: -1060.756898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.756898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.756898 (E_RNA) where: Base-Base interactions energy: -615.362 where: short stacking energy: -250.363 Base-Backbone interact. energy: -1.830 local terms energy: -263.564543 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1022.621247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.621247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.421247 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -238.931 Base-Backbone interact. energy: 1.590 local terms energy: -264.215713 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: -178.200 (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: 423 Temperature: 1.000000 Total energy: -1013.576831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.576831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.576831 (E_RNA) where: Base-Base interactions energy: -577.108 where: short stacking energy: -235.897 Base-Backbone interact. energy: -0.965 local terms energy: -255.504076 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -984.128110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.128110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.728110 (E_RNA) where: Base-Base interactions energy: -569.451 where: short stacking energy: -237.657 Base-Backbone interact. energy: -1.123 local terms energy: -237.154864 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -972.465805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.465805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.065805 (E_RNA) where: Base-Base interactions energy: -551.568 where: short stacking energy: -233.024 Base-Backbone interact. energy: -2.352 local terms energy: -242.146562 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: -176.400 (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: 423 Temperature: 1.150000 Total energy: -972.911756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.911756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.311756 (E_RNA) where: Base-Base interactions energy: -561.141 where: short stacking energy: -228.212 Base-Backbone interact. energy: -0.844 local terms energy: -236.326441 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: -174.600 (S_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: 423 Temperature: 1.200000 Total energy: -934.906942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.906942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.506942 (E_RNA) where: Base-Base interactions energy: -540.828 where: short stacking energy: -226.032 Base-Backbone interact. energy: -0.507 local terms energy: -217.171820 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: -176.400 (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: 423 Temperature: 1.250000 Total energy: -929.241727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.241727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.041727 (E_RNA) where: Base-Base interactions energy: -536.728 where: short stacking energy: -223.090 Base-Backbone interact. energy: -2.746 local terms energy: -211.567566 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -897.511231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.511231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.311231 (E_RNA) where: Base-Base interactions energy: -503.178 where: short stacking energy: -199.807 Base-Backbone interact. energy: 0.162 local terms energy: -216.295100 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: -178.200 (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: 423 Temperature: 1.350000 Total energy: -900.525366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.525366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.125366 (E_RNA) where: Base-Base interactions energy: -505.736 where: short stacking energy: -203.509 Base-Backbone interact. energy: -0.336 local terms energy: -218.053267 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -176.400 (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: 424 Temperature: 0.900000 Total energy: -1072.929144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.929144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.929144 (E_RNA) where: Base-Base interactions energy: -645.611 where: short stacking energy: -258.143 Base-Backbone interact. energy: -0.361 local terms energy: -246.957270 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1045.486192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.486192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.686192 (E_RNA) where: Base-Base interactions energy: -605.339 where: short stacking energy: -257.377 Base-Backbone interact. energy: -1.530 local terms energy: -265.816655 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -76.312 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1013.697045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.697045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.497045 (E_RNA) where: Base-Base interactions energy: -592.159 where: short stacking energy: -247.493 Base-Backbone interact. energy: -1.714 local terms energy: -241.624083 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: -178.200 (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: 424 Temperature: 1.050000 Total energy: -1009.681424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.681424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.681424 (E_RNA) where: Base-Base interactions energy: -571.967 where: short stacking energy: -248.188 Base-Backbone interact. energy: -1.183 local terms energy: -256.531480 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -960.869772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.869772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.469772 (E_RNA) where: Base-Base interactions energy: -555.648 where: short stacking energy: -225.311 Base-Backbone interact. energy: 2.438 local terms energy: -231.259803 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: -176.400 (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: 424 Temperature: 1.150000 Total energy: -951.954407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.954407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.754407 (E_RNA) where: Base-Base interactions energy: -542.822 where: short stacking energy: -209.765 Base-Backbone interact. energy: 0.810 local terms energy: -231.742656 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -178.200 (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: 424 Temperature: 1.200000 Total energy: -936.678252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.678252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.078252 (E_RNA) where: Base-Base interactions energy: -535.745 where: short stacking energy: -212.994 Base-Backbone interact. energy: -2.205 local terms energy: -224.128278 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: -174.600 (S_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: 424 Temperature: 1.250000 Total energy: -926.473414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.473414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.073414 (E_RNA) where: Base-Base interactions energy: -525.691 where: short stacking energy: -216.755 Base-Backbone interact. energy: -1.510 local terms energy: -222.872488 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: -176.400 (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: 424 Temperature: 1.300000 Total energy: -894.960764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.960764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.360764 (E_RNA) where: Base-Base interactions energy: -508.892 where: short stacking energy: -201.966 Base-Backbone interact. energy: -0.860 local terms energy: -210.608404 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -887.719164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.719164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.519164 (E_RNA) where: Base-Base interactions energy: -504.756 where: short stacking energy: -197.666 Base-Backbone interact. energy: 0.888 local terms energy: -205.650636 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: -178.200 (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: 425 Temperature: 0.900000 Total energy: -1076.447823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.447823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.447823 (E_RNA) where: Base-Base interactions energy: -636.366 where: short stacking energy: -255.684 Base-Backbone interact. energy: -1.239 local terms energy: -258.842514 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1032.850969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.850969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.050969 (E_RNA) where: Base-Base interactions energy: -602.402 where: short stacking energy: -243.559 Base-Backbone interact. energy: -2.021 local terms energy: -255.628297 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: -172.800 (S_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: 425 Temperature: 1.000000 Total energy: -992.631647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.631647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.831647 (E_RNA) where: Base-Base interactions energy: -564.596 where: short stacking energy: -246.595 Base-Backbone interact. energy: -0.655 local terms energy: -254.580056 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: -172.800 (S_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: 425 Temperature: 1.050000 Total energy: -982.853630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.853630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.653630 (E_RNA) where: Base-Base interactions energy: -565.453 where: short stacking energy: -238.612 Base-Backbone interact. energy: 1.031 local terms energy: -240.231581 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: -178.200 (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: 425 Temperature: 1.100000 Total energy: -965.842509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.842509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.242509 (E_RNA) where: Base-Base interactions energy: -544.423 where: short stacking energy: -229.411 Base-Backbone interact. energy: 1.585 local terms energy: -248.404324 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -959.367486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.367486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.767486 (E_RNA) where: Base-Base interactions energy: -546.921 where: short stacking energy: -223.107 Base-Backbone interact. energy: -1.974 local terms energy: -235.872911 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -947.302720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.302720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.702720 (E_RNA) where: Base-Base interactions energy: -553.445 where: short stacking energy: -228.876 Base-Backbone interact. energy: -0.334 local terms energy: -218.923707 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: -174.600 (S_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: 425 Temperature: 1.250000 Total energy: -924.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.995897 (E_RNA) where: Base-Base interactions energy: -529.502 where: short stacking energy: -213.008 Base-Backbone interact. energy: 0.694 local terms energy: -221.187572 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -893.545687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.545687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.945687 (E_RNA) where: Base-Base interactions energy: -495.711 where: short stacking energy: -205.048 Base-Backbone interact. energy: -1.413 local terms energy: -221.821434 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -885.819391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.819391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.619391 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -202.169 Base-Backbone interact. energy: 1.259 local terms energy: -208.394289 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: -178.200 (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: 426 Temperature: 0.900000 Total energy: -1058.382345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.382345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.182345 (E_RNA) where: Base-Base interactions energy: -618.217 where: short stacking energy: -245.078 Base-Backbone interact. energy: -0.397 local terms energy: -261.567953 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: -178.200 (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: 426 Temperature: 0.950000 Total energy: -1050.753370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.753370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.153370 (E_RNA) where: Base-Base interactions energy: -615.477 where: short stacking energy: -259.145 Base-Backbone interact. energy: -1.614 local terms energy: -259.062968 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: -174.600 (S_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: 426 Temperature: 1.000000 Total energy: -995.180450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.180450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.180450 (E_RNA) where: Base-Base interactions energy: -568.804 where: short stacking energy: -234.958 Base-Backbone interact. energy: -1.008 local terms energy: -245.369020 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: -180.000 (S_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: 426 Temperature: 1.050000 Total energy: -1004.833135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.833135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.433135 (E_RNA) where: Base-Base interactions energy: -579.404 where: short stacking energy: -243.358 Base-Backbone interact. energy: -0.793 local terms energy: -248.235877 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: -176.400 (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: 426 Temperature: 1.100000 Total energy: -981.194732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.194732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.594732 (E_RNA) where: Base-Base interactions energy: -551.798 where: short stacking energy: -223.898 Base-Backbone interact. energy: -0.516 local terms energy: -254.280855 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -948.535594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.535594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.535594 (E_RNA) where: Base-Base interactions energy: -547.688 where: short stacking energy: -213.361 Base-Backbone interact. energy: -0.769 local terms energy: -220.077944 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -941.302760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.302760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.302760 (E_RNA) where: Base-Base interactions energy: -545.905 where: short stacking energy: -235.520 Base-Backbone interact. energy: -0.789 local terms energy: -223.608238 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: -171.000 (S_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: 426 Temperature: 1.250000 Total energy: -914.629212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.629212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.029212 (E_RNA) where: Base-Base interactions energy: -519.687 where: short stacking energy: -216.501 Base-Backbone interact. energy: -0.537 local terms energy: -219.805338 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: -174.600 (S_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: 426 Temperature: 1.300000 Total energy: -877.598890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.598890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.198890 (E_RNA) where: Base-Base interactions energy: -505.048 where: short stacking energy: -200.860 Base-Backbone interact. energy: 4.960 local terms energy: -201.110946 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -176.400 (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: 426 Temperature: 1.350000 Total energy: -892.496435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.496435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.296435 (E_RNA) where: Base-Base interactions energy: -506.469 where: short stacking energy: -210.507 Base-Backbone interact. energy: -0.471 local terms energy: -216.356198 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: -169.200 (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: 427 Temperature: 0.900000 Total energy: -1081.932634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.932634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.532634 (E_RNA) where: Base-Base interactions energy: -625.618 where: short stacking energy: -260.521 Base-Backbone interact. energy: 1.506 local terms energy: -281.420522 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: -176.400 (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: 427 Temperature: 0.950000 Total energy: -1040.248872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.248872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.248872 (E_RNA) where: Base-Base interactions energy: -604.485 where: short stacking energy: -243.033 Base-Backbone interact. energy: -0.765 local terms energy: -263.998450 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -71.331 Dist. restrs. and SS energy: -171.000 (S_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: 427 Temperature: 1.000000 Total energy: -998.043187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.643187 (E_RNA) where: Base-Base interactions energy: -557.478 where: short stacking energy: -239.840 Base-Backbone interact. energy: 1.303 local terms energy: -265.468195 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: -176.400 (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: 427 Temperature: 1.050000 Total energy: -991.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.163854 (E_RNA) where: Base-Base interactions energy: -579.077 where: short stacking energy: -240.262 Base-Backbone interact. energy: -0.301 local terms energy: -231.785330 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -69.713 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -987.430150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.430150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.030150 (E_RNA) where: Base-Base interactions energy: -567.333 where: short stacking energy: -223.678 Base-Backbone interact. energy: -1.267 local terms energy: -242.429910 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: -176.400 (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: 427 Temperature: 1.150000 Total energy: -965.208425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.208425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.608425 (E_RNA) where: Base-Base interactions energy: -539.705 where: short stacking energy: -216.702 Base-Backbone interact. energy: -1.256 local terms energy: -249.647181 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -948.633157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.633157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.433157 (E_RNA) where: Base-Base interactions energy: -518.175 where: short stacking energy: -213.166 Base-Backbone interact. energy: 0.524 local terms energy: -252.781823 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: -178.200 (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: 427 Temperature: 1.250000 Total energy: -939.029566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.029566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.429566 (E_RNA) where: Base-Base interactions energy: -546.339 where: short stacking energy: -217.568 Base-Backbone interact. energy: -1.520 local terms energy: -216.570446 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: -174.600 (S_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: 427 Temperature: 1.300000 Total energy: -891.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.806079 (E_RNA) where: Base-Base interactions energy: -519.215 where: short stacking energy: -203.531 Base-Backbone interact. energy: -1.189 local terms energy: -196.403021 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -877.530550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.530550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.730550 (E_RNA) where: Base-Base interactions energy: -492.590 where: short stacking energy: -191.618 Base-Backbone interact. energy: -0.645 local terms energy: -211.495670 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: -172.800 (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: 428 Temperature: 0.900000 Total energy: -1081.206445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.206445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.206445 (E_RNA) where: Base-Base interactions energy: -642.439 where: short stacking energy: -250.571 Base-Backbone interact. energy: -1.806 local terms energy: -256.961832 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1039.073218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.073218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.473218 (E_RNA) where: Base-Base interactions energy: -614.712 where: short stacking energy: -249.354 Base-Backbone interact. energy: 0.791 local terms energy: -250.552233 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: -174.600 (S_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: 428 Temperature: 1.000000 Total energy: -1013.585088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.585088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.385088 (E_RNA) where: Base-Base interactions energy: -583.303 where: short stacking energy: -247.947 Base-Backbone interact. energy: 0.509 local terms energy: -252.591567 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: -178.200 (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: 428 Temperature: 1.050000 Total energy: -977.167560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.167560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.967560 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -228.135 Base-Backbone interact. energy: -0.503 local terms energy: -250.905657 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: -178.200 (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: 428 Temperature: 1.100000 Total energy: -975.695561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.695561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.295561 (E_RNA) where: Base-Base interactions energy: -554.742 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.954 local terms energy: -243.598741 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: -176.400 (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: 428 Temperature: 1.150000 Total energy: -957.166853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.166853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.566853 (E_RNA) where: Base-Base interactions energy: -525.011 where: short stacking energy: -214.945 Base-Backbone interact. energy: -1.005 local terms energy: -256.550447 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: -174.600 (S_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: 428 Temperature: 1.200000 Total energy: -947.148461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.148461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.948461 (E_RNA) where: Base-Base interactions energy: -537.260 where: short stacking energy: -226.204 Base-Backbone interact. energy: -1.313 local terms energy: -230.374875 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: -178.200 (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: 428 Temperature: 1.250000 Total energy: -918.217732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.217732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.617732 (E_RNA) where: Base-Base interactions energy: -512.300 where: short stacking energy: -217.524 Base-Backbone interact. energy: -0.500 local terms energy: -230.817925 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -916.864321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.864321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.664321 (E_RNA) where: Base-Base interactions energy: -516.375 where: short stacking energy: -207.139 Base-Backbone interact. energy: -1.469 local terms energy: -220.820786 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: -178.200 (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: 428 Temperature: 1.350000 Total energy: -876.805218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.805218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.005218 (E_RNA) where: Base-Base interactions energy: -489.325 where: short stacking energy: -179.241 Base-Backbone interact. energy: -0.032 local terms energy: -214.647887 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: -172.800 (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: 429 Temperature: 0.900000 Total energy: -1076.778481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.778481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.378481 (E_RNA) where: Base-Base interactions energy: -630.048 where: short stacking energy: -238.128 Base-Backbone interact. energy: -1.681 local terms energy: -268.649583 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -59.202 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: -176.400 (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: 429 Temperature: 0.950000 Total energy: -1054.917771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.917771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.917771 (E_RNA) where: Base-Base interactions energy: -605.680 where: short stacking energy: -249.056 Base-Backbone interact. energy: -0.894 local terms energy: -268.343266 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: -180.000 (S_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: 429 Temperature: 1.000000 Total energy: -1017.271082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.271082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.471082 (E_RNA) where: Base-Base interactions energy: -597.120 where: short stacking energy: -230.586 Base-Backbone interact. energy: -0.101 local terms energy: -247.249631 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1004.384938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.384938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.384938 (E_RNA) where: Base-Base interactions energy: -575.821 where: short stacking energy: -230.464 Base-Backbone interact. energy: -0.105 local terms energy: -248.459260 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -973.726238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.726238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.126238 (E_RNA) where: Base-Base interactions energy: -555.212 where: short stacking energy: -215.999 Base-Backbone interact. energy: 1.251 local terms energy: -245.165211 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -953.161166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.161166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.761166 (E_RNA) where: Base-Base interactions energy: -542.041 where: short stacking energy: -231.659 Base-Backbone interact. energy: 0.141 local terms energy: -234.860582 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: -176.400 (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: 429 Temperature: 1.200000 Total energy: -928.162616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.562616 (E_RNA) where: Base-Base interactions energy: -534.470 where: short stacking energy: -214.304 Base-Backbone interact. energy: -2.718 local terms energy: -216.374105 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -908.976814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.976814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.376814 (E_RNA) where: Base-Base interactions energy: -526.371 where: short stacking energy: -221.435 Base-Backbone interact. energy: -1.062 local terms energy: -215.943990 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: -165.600 (S_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: 429 Temperature: 1.300000 Total energy: -897.278063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.278063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.878063 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -206.969 Base-Backbone interact. energy: 0.768 local terms energy: -213.141161 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: -176.400 (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: 429 Temperature: 1.350000 Total energy: -891.603692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.603692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.203692 (E_RNA) where: Base-Base interactions energy: -510.908 where: short stacking energy: -204.486 Base-Backbone interact. energy: -1.080 local terms energy: -203.215475 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: -176.400 (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: 430 Temperature: 0.900000 Total energy: -1071.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.650381 (E_RNA) where: Base-Base interactions energy: -635.072 where: short stacking energy: -257.940 Base-Backbone interact. energy: -3.075 local terms energy: -256.503861 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: -176.400 (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: 430 Temperature: 0.950000 Total energy: -1039.723483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.723483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.523483 (E_RNA) where: Base-Base interactions energy: -600.983 where: short stacking energy: -248.375 Base-Backbone interact. energy: -0.927 local terms energy: -259.613856 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: -178.200 (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: 430 Temperature: 1.000000 Total energy: -1004.999226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.999226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.599226 (E_RNA) where: Base-Base interactions energy: -561.047 where: short stacking energy: -237.359 Base-Backbone interact. energy: 0.446 local terms energy: -267.997999 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: -176.400 (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: 430 Temperature: 1.050000 Total energy: -1005.797488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.797488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.197488 (E_RNA) where: Base-Base interactions energy: -573.026 where: short stacking energy: -241.920 Base-Backbone interact. energy: -1.222 local terms energy: -256.949733 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -974.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.091911 (E_RNA) where: Base-Base interactions energy: -575.283 where: short stacking energy: -248.849 Base-Backbone interact. energy: 0.596 local terms energy: -221.405051 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: -178.200 (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: 430 Temperature: 1.150000 Total energy: -978.227331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.227331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.027331 (E_RNA) where: Base-Base interactions energy: -562.684 where: short stacking energy: -233.050 Base-Backbone interact. energy: -2.320 local terms energy: -244.023016 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: -169.200 (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: 430 Temperature: 1.200000 Total energy: -937.437912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.437912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.237912 (E_RNA) where: Base-Base interactions energy: -533.873 where: short stacking energy: -218.983 Base-Backbone interact. energy: 0.155 local terms energy: -225.519296 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: -178.200 (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: 430 Temperature: 1.250000 Total energy: -919.771742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.771742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.371742 (E_RNA) where: Base-Base interactions energy: -508.516 where: short stacking energy: -205.773 Base-Backbone interact. energy: -0.441 local terms energy: -234.414347 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: -176.400 (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: 430 Temperature: 1.300000 Total energy: -925.024227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.024227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.624227 (E_RNA) where: Base-Base interactions energy: -530.331 where: short stacking energy: -214.376 Base-Backbone interact. energy: 0.203 local terms energy: -218.496515 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: -176.400 (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: 430 Temperature: 1.350000 Total energy: -886.679957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.679957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.279957 (E_RNA) where: Base-Base interactions energy: -500.350 where: short stacking energy: -211.731 Base-Backbone interact. energy: 0.720 local terms energy: -210.650440 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -176.400 (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: 431 Temperature: 0.900000 Total energy: -1069.110789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.110789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.710789 (E_RNA) where: Base-Base interactions energy: -636.174 where: short stacking energy: -255.175 Base-Backbone interact. energy: -1.168 local terms energy: -255.369020 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: -176.400 (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: 431 Temperature: 0.950000 Total energy: -1037.885312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.885312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.885312 (E_RNA) where: Base-Base interactions energy: -592.613 where: short stacking energy: -248.308 Base-Backbone interact. energy: -1.013 local terms energy: -264.259213 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -180.000 (S_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: 431 Temperature: 1.000000 Total energy: -1009.372538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.372538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.972538 (E_RNA) where: Base-Base interactions energy: -573.607 where: short stacking energy: -239.965 Base-Backbone interact. energy: -0.605 local terms energy: -258.760901 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -68.099 Dist. restrs. and SS energy: -176.400 (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: 431 Temperature: 1.050000 Total energy: -1009.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.601730 (E_RNA) where: Base-Base interactions energy: -571.864 where: short stacking energy: -231.815 Base-Backbone interact. energy: -1.849 local terms energy: -255.888065 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -979.024324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.024324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.024324 (E_RNA) where: Base-Base interactions energy: -559.036 where: short stacking energy: -215.328 Base-Backbone interact. energy: 3.002 local terms energy: -242.991059 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: -180.000 (S_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: 431 Temperature: 1.150000 Total energy: -952.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.639632 (E_RNA) where: Base-Base interactions energy: -539.108 where: short stacking energy: -218.526 Base-Backbone interact. energy: -0.558 local terms energy: -234.974056 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: -178.200 (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: 431 Temperature: 1.200000 Total energy: -934.854304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.854304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.654304 (E_RNA) where: Base-Base interactions energy: -526.750 where: short stacking energy: -218.218 Base-Backbone interact. energy: 0.928 local terms energy: -230.831775 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: -178.200 (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: 431 Temperature: 1.250000 Total energy: -907.694366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.694366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094366 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -210.565 Base-Backbone interact. energy: -1.022 local terms energy: -213.872175 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: -174.600 (S_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: 431 Temperature: 1.300000 Total energy: -905.753640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.753640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.153640 (E_RNA) where: Base-Base interactions energy: -511.555 where: short stacking energy: -198.496 Base-Backbone interact. energy: 0.212 local terms energy: -219.810846 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -891.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.023457 (E_RNA) where: Base-Base interactions energy: -504.773 where: short stacking energy: -195.288 Base-Backbone interact. energy: -1.099 local terms energy: -211.151514 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1044.877769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.877769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.877769 (E_RNA) where: Base-Base interactions energy: -592.461 where: short stacking energy: -256.813 Base-Backbone interact. energy: -0.863 local terms energy: -271.554136 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1066.789528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.789528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.389528 (E_RNA) where: Base-Base interactions energy: -629.755 where: short stacking energy: -247.115 Base-Backbone interact. energy: -0.156 local terms energy: -260.478005 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: -176.400 (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: 432 Temperature: 1.000000 Total energy: -1009.523069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.523069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.923069 (E_RNA) where: Base-Base interactions energy: -577.709 where: short stacking energy: -232.776 Base-Backbone interact. energy: -0.197 local terms energy: -257.016510 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -997.116423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.116423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.116423 (E_RNA) where: Base-Base interactions energy: -564.898 where: short stacking energy: -223.389 Base-Backbone interact. energy: -0.405 local terms energy: -251.813532 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: -180.000 (S_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: 432 Temperature: 1.100000 Total energy: -961.348145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.348145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.348145 (E_RNA) where: Base-Base interactions energy: -551.000 where: short stacking energy: -222.349 Base-Backbone interact. energy: -1.855 local terms energy: -228.493014 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -961.684892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.684892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.484892 (E_RNA) where: Base-Base interactions energy: -547.423 where: short stacking energy: -225.720 Base-Backbone interact. energy: -0.497 local terms energy: -235.564143 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: -178.200 (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: 432 Temperature: 1.200000 Total energy: -941.736740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.736740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.136740 (E_RNA) where: Base-Base interactions energy: -544.811 where: short stacking energy: -225.619 Base-Backbone interact. energy: 0.564 local terms energy: -222.890065 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -930.118192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.118192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.918192 (E_RNA) where: Base-Base interactions energy: -530.942 where: short stacking energy: -212.587 Base-Backbone interact. energy: 0.637 local terms energy: -221.613166 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: -178.200 (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: 432 Temperature: 1.300000 Total energy: -915.402220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.402220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.202220 (E_RNA) where: Base-Base interactions energy: -533.142 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.622 local terms energy: -203.438598 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: -178.200 (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: 432 Temperature: 1.350000 Total energy: -870.852511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.852511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.452511 (E_RNA) where: Base-Base interactions energy: -492.109 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.083 local terms energy: -211.259830 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -167.400 (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: 433 Temperature: 0.900000 Total energy: -1038.939745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.939745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.739745 (E_RNA) where: Base-Base interactions energy: -601.613 where: short stacking energy: -251.958 Base-Backbone interact. energy: -1.748 local terms energy: -257.378761 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: -178.200 (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: 433 Temperature: 0.950000 Total energy: -1058.571179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.571179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.571179 (E_RNA) where: Base-Base interactions energy: -626.379 where: short stacking energy: -242.009 Base-Backbone interact. energy: -1.593 local terms energy: -250.599054 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -996.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.266329 (E_RNA) where: Base-Base interactions energy: -569.120 where: short stacking energy: -231.137 Base-Backbone interact. energy: -1.772 local terms energy: -247.373820 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: -178.200 (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: 433 Temperature: 1.050000 Total energy: -988.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.348445 (E_RNA) where: Base-Base interactions energy: -566.567 where: short stacking energy: -241.751 Base-Backbone interact. energy: -0.249 local terms energy: -241.532551 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: -180.000 (S_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: -980.320308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.320308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.120308 (E_RNA) where: Base-Base interactions energy: -558.405 where: short stacking energy: -229.947 Base-Backbone interact. energy: -1.274 local terms energy: -251.441466 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: -169.200 (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: 433 Temperature: 1.150000 Total energy: -974.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.746551 (E_RNA) where: Base-Base interactions energy: -560.210 where: short stacking energy: -231.793 Base-Backbone interact. energy: -2.378 local terms energy: -232.157990 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: -180.000 (S_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: 433 Temperature: 1.200000 Total energy: -940.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.218509 (E_RNA) where: Base-Base interactions energy: -533.271 where: short stacking energy: -214.208 Base-Backbone interact. energy: 1.334 local terms energy: -232.281778 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: -176.400 (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: 433 Temperature: 1.250000 Total energy: -909.970955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.970955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.970955 (E_RNA) where: Base-Base interactions energy: -503.465 where: short stacking energy: -198.936 Base-Backbone interact. energy: 0.660 local terms energy: -227.165806 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -912.220406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.220406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.220406 (E_RNA) where: Base-Base interactions energy: -514.538 where: short stacking energy: -212.298 Base-Backbone interact. energy: -0.980 local terms energy: -216.702264 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -60.913 Dist. restrs. and SS energy: -180.000 (S_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: 433 Temperature: 1.350000 Total energy: -875.091954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.091954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.691954 (E_RNA) where: Base-Base interactions energy: -487.876 where: short stacking energy: -201.174 Base-Backbone interact. energy: -1.281 local terms energy: -209.534908 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: -176.400 (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: 434 Temperature: 0.900000 Total energy: -1082.621625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.621625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.621625 (E_RNA) where: Base-Base interactions energy: -634.907 where: short stacking energy: -259.400 Base-Backbone interact. energy: -1.177 local terms energy: -266.537155 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -180.000 (S_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: 434 Temperature: 0.950000 Total energy: -1021.278458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.278458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.278458 (E_RNA) where: Base-Base interactions energy: -591.781 where: short stacking energy: -238.217 Base-Backbone interact. energy: -0.530 local terms energy: -248.967252 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -66.661 Dist. restrs. and SS energy: -180.000 (S_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: 434 Temperature: 1.000000 Total energy: -1007.361577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.361577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.161577 (E_RNA) where: Base-Base interactions energy: -585.428 where: short stacking energy: -249.521 Base-Backbone interact. energy: 0.533 local terms energy: -244.266374 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: -178.200 (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: 434 Temperature: 1.050000 Total energy: -979.921149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.921149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.321149 (E_RNA) where: Base-Base interactions energy: -554.227 where: short stacking energy: -239.618 Base-Backbone interact. energy: -0.965 local terms energy: -250.129146 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -972.552159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.552159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.352159 (E_RNA) where: Base-Base interactions energy: -551.444 where: short stacking energy: -226.844 Base-Backbone interact. energy: -1.935 local terms energy: -240.973414 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: -178.200 (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: 434 Temperature: 1.150000 Total energy: -964.663956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.663956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.463956 (E_RNA) where: Base-Base interactions energy: -555.061 where: short stacking energy: -230.523 Base-Backbone interact. energy: -2.072 local terms energy: -229.330260 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: -178.200 (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: 434 Temperature: 1.200000 Total energy: -945.367271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.367271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.767271 (E_RNA) where: Base-Base interactions energy: -538.843 where: short stacking energy: -235.142 Base-Backbone interact. energy: -1.144 local terms energy: -230.780054 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -912.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.895853 (E_RNA) where: Base-Base interactions energy: -528.420 where: short stacking energy: -206.140 Base-Backbone interact. energy: 0.622 local terms energy: -212.097885 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: -172.800 (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: 434 Temperature: 1.300000 Total energy: -895.287449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.287449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.487449 (E_RNA) where: Base-Base interactions energy: -507.533 where: short stacking energy: -201.086 Base-Backbone interact. energy: 2.192 local terms energy: -217.146289 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: -172.800 (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: 434 Temperature: 1.350000 Total energy: -867.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.700388 (E_RNA) where: Base-Base interactions energy: -488.300 where: short stacking energy: -189.667 Base-Backbone interact. energy: 2.672 local terms energy: -211.072171 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1074.316676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.316676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.116676 (E_RNA) where: Base-Base interactions energy: -625.980 where: short stacking energy: -258.682 Base-Backbone interact. energy: -1.561 local terms energy: -268.575103 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: -178.200 (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: 435 Temperature: 0.950000 Total energy: -1042.562181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.562181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.562181 (E_RNA) where: Base-Base interactions energy: -608.538 where: short stacking energy: -254.693 Base-Backbone interact. energy: -1.262 local terms energy: -252.762187 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: -180.000 (S_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: 435 Temperature: 1.000000 Total energy: -1004.935258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.935258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.135258 (E_RNA) where: Base-Base interactions energy: -569.222 where: short stacking energy: -241.710 Base-Backbone interact. energy: -0.146 local terms energy: -262.767447 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: -172.800 (S_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: 435 Temperature: 1.050000 Total energy: -989.533571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.533571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.733571 (E_RNA) where: Base-Base interactions energy: -565.385 where: short stacking energy: -234.678 Base-Backbone interact. energy: -0.775 local terms energy: -250.572935 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -988.218260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.218260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.018260 (E_RNA) where: Base-Base interactions energy: -575.827 where: short stacking energy: -238.153 Base-Backbone interact. energy: -0.184 local terms energy: -234.006893 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -178.200 (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: 435 Temperature: 1.150000 Total energy: -991.137858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.137858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.937858 (E_RNA) where: Base-Base interactions energy: -576.341 where: short stacking energy: -234.924 Base-Backbone interact. energy: -0.156 local terms energy: -236.440343 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: -178.200 (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: 435 Temperature: 1.200000 Total energy: -936.146498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.146498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.946498 (E_RNA) where: Base-Base interactions energy: -514.393 where: short stacking energy: -196.546 Base-Backbone interact. energy: 0.777 local terms energy: -244.330282 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -178.200 (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: 435 Temperature: 1.250000 Total energy: -904.401978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.201978 (E_RNA) where: Base-Base interactions energy: -519.536 where: short stacking energy: -210.470 Base-Backbone interact. energy: -0.650 local terms energy: -206.015894 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: -178.200 (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: 435 Temperature: 1.300000 Total energy: -885.122017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.122017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.322017 (E_RNA) where: Base-Base interactions energy: -517.063 where: short stacking energy: -211.508 Base-Backbone interact. energy: -1.989 local terms energy: -193.269341 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: -172.800 (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: 435 Temperature: 1.350000 Total energy: -881.605992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.605992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.805992 (E_RNA) where: Base-Base interactions energy: -497.379 where: short stacking energy: -206.418 Base-Backbone interact. energy: -0.172 local terms energy: -211.255295 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: -172.800 (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: 436 Temperature: 0.900000 Total energy: -1087.914481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.914481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.714481 (E_RNA) where: Base-Base interactions energy: -635.793 where: short stacking energy: -259.299 Base-Backbone interact. energy: -2.639 local terms energy: -271.282654 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -73.370 Dist. restrs. and SS energy: -178.200 (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: 436 Temperature: 0.950000 Total energy: -1046.605432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.605432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.605432 (E_RNA) where: Base-Base interactions energy: -598.040 where: short stacking energy: -260.796 Base-Backbone interact. energy: 0.282 local terms energy: -268.846552 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1006.654807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.654807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.454807 (E_RNA) where: Base-Base interactions energy: -582.996 where: short stacking energy: -251.106 Base-Backbone interact. energy: -1.431 local terms energy: -244.027594 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: -178.200 (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: 436 Temperature: 1.050000 Total energy: -992.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.796834 (E_RNA) where: Base-Base interactions energy: -563.512 where: short stacking energy: -250.748 Base-Backbone interact. energy: -0.791 local terms energy: -251.493590 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: -176.400 (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: 436 Temperature: 1.100000 Total energy: -963.514603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.514603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.514603 (E_RNA) where: Base-Base interactions energy: -530.939 where: short stacking energy: -232.385 Base-Backbone interact. energy: -1.615 local terms energy: -250.960651 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -957.687640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.687640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.687640 (E_RNA) where: Base-Base interactions energy: -546.272 where: short stacking energy: -225.331 Base-Backbone interact. energy: -1.366 local terms energy: -230.049151 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: -180.000 (S_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: 436 Temperature: 1.200000 Total energy: -923.473120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.473120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.273120 (E_RNA) where: Base-Base interactions energy: -529.969 where: short stacking energy: -205.912 Base-Backbone interact. energy: -0.222 local terms energy: -215.082199 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: -178.200 (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: 436 Temperature: 1.250000 Total energy: -918.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.985193 (E_RNA) where: Base-Base interactions energy: -518.078 where: short stacking energy: -216.032 Base-Backbone interact. energy: -0.316 local terms energy: -227.591264 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -911.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.721989 (E_RNA) where: Base-Base interactions energy: -514.753 where: short stacking energy: -204.077 Base-Backbone interact. energy: -0.641 local terms energy: -221.328097 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -892.748577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.748577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.148577 (E_RNA) where: Base-Base interactions energy: -522.347 where: short stacking energy: -207.907 Base-Backbone interact. energy: 0.640 local terms energy: -196.442416 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1077.140765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.740765 (E_RNA) where: Base-Base interactions energy: -631.519 where: short stacking energy: -268.680 Base-Backbone interact. energy: 1.100 local terms energy: -270.321439 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: -176.400 (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: 437 Temperature: 0.950000 Total energy: -1031.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.453864 (E_RNA) where: Base-Base interactions energy: -586.261 where: short stacking energy: -245.979 Base-Backbone interact. energy: -1.938 local terms energy: -263.255210 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1005.304636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.304636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.104636 (E_RNA) where: Base-Base interactions energy: -567.290 where: short stacking energy: -239.284 Base-Backbone interact. energy: -1.820 local terms energy: -257.994342 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: -178.200 (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: 437 Temperature: 1.050000 Total energy: -994.019333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.019333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.819333 (E_RNA) where: Base-Base interactions energy: -575.968 where: short stacking energy: -241.438 Base-Backbone interact. energy: -1.828 local terms energy: -238.023218 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: -178.200 (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: 437 Temperature: 1.100000 Total energy: -970.153732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.153732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.753732 (E_RNA) where: Base-Base interactions energy: -551.272 where: short stacking energy: -230.291 Base-Backbone interact. energy: -1.273 local terms energy: -241.208175 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: -176.400 (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: 437 Temperature: 1.150000 Total energy: -966.943223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.943223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.143223 (E_RNA) where: Base-Base interactions energy: -547.118 where: short stacking energy: -217.790 Base-Backbone interact. energy: -1.875 local terms energy: -245.150668 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: -172.800 (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: 437 Temperature: 1.200000 Total energy: -962.282610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.282610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.882610 (E_RNA) where: Base-Base interactions energy: -557.804 where: short stacking energy: -228.953 Base-Backbone interact. energy: -0.426 local terms energy: -227.652381 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -176.400 (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: 437 Temperature: 1.250000 Total energy: -916.351718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.351718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.551718 (E_RNA) where: Base-Base interactions energy: -520.362 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.922 local terms energy: -222.267775 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: -172.800 (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: 437 Temperature: 1.300000 Total energy: -911.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.075345 (E_RNA) where: Base-Base interactions energy: -507.449 where: short stacking energy: -200.889 Base-Backbone interact. energy: 0.297 local terms energy: -225.923397 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: -178.200 (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: 437 Temperature: 1.350000 Total energy: -900.694968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.694968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.494968 (E_RNA) where: Base-Base interactions energy: -503.248 where: short stacking energy: -196.837 Base-Backbone interact. energy: -2.654 local terms energy: -216.593164 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: -178.200 (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: 438 Temperature: 0.900000 Total energy: -1090.635186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.635186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.435186 (E_RNA) where: Base-Base interactions energy: -646.219 where: short stacking energy: -262.778 Base-Backbone interact. energy: -2.530 local terms energy: -263.686199 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: -178.200 (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: 438 Temperature: 0.950000 Total energy: -1027.644069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.644069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.644069 (E_RNA) where: Base-Base interactions energy: -581.798 where: short stacking energy: -250.279 Base-Backbone interact. energy: -0.288 local terms energy: -265.557807 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: -180.000 (S_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: 438 Temperature: 1.000000 Total energy: -1005.291193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.291193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.091193 (E_RNA) where: Base-Base interactions energy: -564.496 where: short stacking energy: -239.091 Base-Backbone interact. energy: -0.881 local terms energy: -261.714024 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: -178.200 (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: 438 Temperature: 1.050000 Total energy: -1003.458382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.458382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.258382 (E_RNA) where: Base-Base interactions energy: -556.434 where: short stacking energy: -242.809 Base-Backbone interact. energy: -3.638 local terms energy: -265.186184 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: -178.200 (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: 438 Temperature: 1.100000 Total energy: -968.043609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.043609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.443609 (E_RNA) where: Base-Base interactions energy: -550.245 where: short stacking energy: -222.892 Base-Backbone interact. energy: -0.270 local terms energy: -242.929238 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -965.977124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.977124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.977124 (E_RNA) where: Base-Base interactions energy: -557.185 where: short stacking energy: -227.543 Base-Backbone interact. energy: -1.946 local terms energy: -235.845567 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -955.958371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.958371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.558371 (E_RNA) where: Base-Base interactions energy: -545.293 where: short stacking energy: -215.044 Base-Backbone interact. energy: -1.228 local terms energy: -233.036998 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: -176.400 (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: 438 Temperature: 1.250000 Total energy: -925.647741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.647741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.247741 (E_RNA) where: Base-Base interactions energy: -529.227 where: short stacking energy: -224.972 Base-Backbone interact. energy: -1.124 local terms energy: -218.896912 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: -176.400 (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: 438 Temperature: 1.300000 Total energy: -901.110881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.110881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.110881 (E_RNA) where: Base-Base interactions energy: -508.348 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.903 local terms energy: -211.859930 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: -180.000 (S_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: 438 Temperature: 1.350000 Total energy: -882.614838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.614838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.614838 (E_RNA) where: Base-Base interactions energy: -510.053 where: short stacking energy: -193.565 Base-Backbone interact. energy: 5.573 local terms energy: -198.134875 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1095.963831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.963831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.963831 (E_RNA) where: Base-Base interactions energy: -645.288 where: short stacking energy: -250.102 Base-Backbone interact. energy: 2.505 local terms energy: -273.180350 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -180.000 (S_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: 439 Temperature: 0.950000 Total energy: -1038.625377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.625377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.625377 (E_RNA) where: Base-Base interactions energy: -595.779 where: short stacking energy: -265.479 Base-Backbone interact. energy: -1.137 local terms energy: -261.709934 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -73.122 Dist. restrs. and SS energy: -180.000 (S_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: 439 Temperature: 1.000000 Total energy: -989.140110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.140110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.940110 (E_RNA) where: Base-Base interactions energy: -559.342 where: short stacking energy: -237.260 Base-Backbone interact. energy: -2.118 local terms energy: -249.479969 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -178.200 (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: 439 Temperature: 1.050000 Total energy: -1015.054366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.054366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.854366 (E_RNA) where: Base-Base interactions energy: -575.039 where: short stacking energy: -250.750 Base-Backbone interact. energy: -0.349 local terms energy: -261.466733 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: -178.200 (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: 439 Temperature: 1.100000 Total energy: -973.938189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.938189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.538189 (E_RNA) where: Base-Base interactions energy: -549.836 where: short stacking energy: -229.345 Base-Backbone interact. energy: -1.273 local terms energy: -246.429359 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -949.696794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.696794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.696794 (E_RNA) where: Base-Base interactions energy: -549.848 where: short stacking energy: -214.801 Base-Backbone interact. energy: -1.246 local terms energy: -227.602274 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -954.157264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.157264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.157264 (E_RNA) where: Base-Base interactions energy: -532.893 where: short stacking energy: -206.063 Base-Backbone interact. energy: -0.814 local terms energy: -240.449683 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -911.766484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.766484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.566484 (E_RNA) where: Base-Base interactions energy: -508.123 where: short stacking energy: -197.650 Base-Backbone interact. energy: -2.086 local terms energy: -223.357733 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: -178.200 (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: 439 Temperature: 1.300000 Total energy: -908.860992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.860992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.460992 (E_RNA) where: Base-Base interactions energy: -515.937 where: short stacking energy: -203.377 Base-Backbone interact. energy: 1.224 local terms energy: -217.747811 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: -176.400 (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: 439 Temperature: 1.350000 Total energy: -910.288400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.288400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.888400 (E_RNA) where: Base-Base interactions energy: -502.454 where: short stacking energy: -207.120 Base-Backbone interact. energy: -0.534 local terms energy: -230.899980 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: -176.400 (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: 440 Temperature: 0.900000 Total energy: -1053.760338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.760338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.560338 (E_RNA) where: Base-Base interactions energy: -597.185 where: short stacking energy: -267.690 Base-Backbone interact. energy: -0.734 local terms energy: -277.641575 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: -178.200 (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: 440 Temperature: 0.950000 Total energy: -1066.895776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.895776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.695776 (E_RNA) where: Base-Base interactions energy: -628.617 where: short stacking energy: -250.223 Base-Backbone interact. energy: -0.861 local terms energy: -259.218299 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: -178.200 (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: 440 Temperature: 1.000000 Total energy: -1013.230849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.230849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.630849 (E_RNA) where: Base-Base interactions energy: -580.938 where: short stacking energy: -249.160 Base-Backbone interact. energy: 0.065 local terms energy: -257.758193 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: -174.600 (S_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: 440 Temperature: 1.050000 Total energy: -996.501753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.501753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.901753 (E_RNA) where: Base-Base interactions energy: -569.081 where: short stacking energy: -238.459 Base-Backbone interact. energy: 1.234 local terms energy: -254.054855 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: -174.600 (S_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: -978.478112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.478112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.878112 (E_RNA) where: Base-Base interactions energy: -545.876 where: short stacking energy: -234.937 Base-Backbone interact. energy: -0.962 local terms energy: -257.040062 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -992.289522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.289522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.689522 (E_RNA) where: Base-Base interactions energy: -585.191 where: short stacking energy: -240.488 Base-Backbone interact. energy: -0.233 local terms energy: -232.264917 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -936.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.553991 (E_RNA) where: Base-Base interactions energy: -544.200 where: short stacking energy: -214.927 Base-Backbone interact. energy: -0.569 local terms energy: -216.784847 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: -174.600 (S_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: 440 Temperature: 1.250000 Total energy: -924.880006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.880006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.680006 (E_RNA) where: Base-Base interactions energy: -515.876 where: short stacking energy: -205.121 Base-Backbone interact. energy: -0.026 local terms energy: -230.778265 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: -178.200 (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: 440 Temperature: 1.300000 Total energy: -921.547986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.547986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.547986 (E_RNA) where: Base-Base interactions energy: -521.139 where: short stacking energy: -213.809 Base-Backbone interact. energy: -0.612 local terms energy: -228.796582 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: -171.000 (S_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: 440 Temperature: 1.350000 Total energy: -896.166618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.166618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.966618 (E_RNA) where: Base-Base interactions energy: -506.030 where: short stacking energy: -201.686 Base-Backbone interact. energy: -0.637 local terms energy: -211.300338 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: -178.200 (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: 441 Temperature: 0.900000 Total energy: -1059.474910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.474910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.874910 (E_RNA) where: Base-Base interactions energy: -625.071 where: short stacking energy: -264.769 Base-Backbone interact. energy: -2.294 local terms energy: -257.509877 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: -174.600 (S_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: 441 Temperature: 0.950000 Total energy: -1027.931018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.931018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.731018 (E_RNA) where: Base-Base interactions energy: -573.110 where: short stacking energy: -260.906 Base-Backbone interact. energy: -0.260 local terms energy: -276.361017 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -72.425 Dist. restrs. and SS energy: -178.200 (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: 441 Temperature: 1.000000 Total energy: -1031.831411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.831411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.631411 (E_RNA) where: Base-Base interactions energy: -600.342 where: short stacking energy: -235.708 Base-Backbone interact. energy: 2.479 local terms energy: -255.768803 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: -178.200 (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: -982.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.983719 (E_RNA) where: Base-Base interactions energy: -553.668 where: short stacking energy: -225.753 Base-Backbone interact. energy: 0.325 local terms energy: -249.641167 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: -180.000 (S_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: 441 Temperature: 1.100000 Total energy: -979.876722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.876722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.676722 (E_RNA) where: Base-Base interactions energy: -561.068 where: short stacking energy: -217.868 Base-Backbone interact. energy: -1.003 local terms energy: -239.606182 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: -178.200 (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: 441 Temperature: 1.150000 Total energy: -989.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.483335 (E_RNA) where: Base-Base interactions energy: -555.946 where: short stacking energy: -238.766 Base-Backbone interact. energy: -0.679 local terms energy: -254.857883 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: -178.200 (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: 441 Temperature: 1.200000 Total energy: -954.972477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.972477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.772477 (E_RNA) where: Base-Base interactions energy: -541.262 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.995 local terms energy: -234.515856 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: -178.200 (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: 441 Temperature: 1.250000 Total energy: -940.592207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.592207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.192207 (E_RNA) where: Base-Base interactions energy: -533.280 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.210 local terms energy: -230.702448 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: -176.400 (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: 441 Temperature: 1.300000 Total energy: -918.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.106344 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -213.265 Base-Backbone interact. energy: 2.996 local terms energy: -222.607489 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -174.600 (S_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: 441 Temperature: 1.350000 Total energy: -910.412276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.412276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.812276 (E_RNA) where: Base-Base interactions energy: -514.922 where: short stacking energy: -193.357 Base-Backbone interact. energy: -1.400 local terms energy: -219.490025 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: -174.600 (S_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: -1045.116326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.116326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.516326 (E_RNA) where: Base-Base interactions energy: -594.966 where: short stacking energy: -254.120 Base-Backbone interact. energy: -1.055 local terms energy: -274.495626 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: -174.600 (S_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: 442 Temperature: 0.950000 Total energy: -1045.175817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.175817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.975817 (E_RNA) where: Base-Base interactions energy: -604.300 where: short stacking energy: -263.170 Base-Backbone interact. energy: -2.930 local terms energy: -259.745855 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: -178.200 (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: 442 Temperature: 1.000000 Total energy: -1023.819492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.819492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.219492 (E_RNA) where: Base-Base interactions energy: -589.452 where: short stacking energy: -228.322 Base-Backbone interact. energy: -3.130 local terms energy: -256.638032 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -68.088 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -988.319855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.319855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.119855 (E_RNA) where: Base-Base interactions energy: -572.132 where: short stacking energy: -227.536 Base-Backbone interact. energy: -0.559 local terms energy: -237.429188 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: -178.200 (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: 442 Temperature: 1.100000 Total energy: -984.345610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.345610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.145610 (E_RNA) where: Base-Base interactions energy: -560.077 where: short stacking energy: -219.032 Base-Backbone interact. energy: -1.867 local terms energy: -244.200960 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -178.200 (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: 442 Temperature: 1.150000 Total energy: -997.023603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.023603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.623603 (E_RNA) where: Base-Base interactions energy: -585.047 where: short stacking energy: -240.470 Base-Backbone interact. energy: -1.377 local terms energy: -234.199506 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: -176.400 (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: 442 Temperature: 1.200000 Total energy: -967.714296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.714296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.714296 (E_RNA) where: Base-Base interactions energy: -550.036 where: short stacking energy: -234.651 Base-Backbone interact. energy: -2.496 local terms energy: -235.182692 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -924.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.277014 (E_RNA) where: Base-Base interactions energy: -518.167 where: short stacking energy: -201.057 Base-Backbone interact. energy: -1.103 local terms energy: -229.007106 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: -176.400 (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: 442 Temperature: 1.300000 Total energy: -893.996651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.996651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.196651 (E_RNA) where: Base-Base interactions energy: -499.497 where: short stacking energy: -205.238 Base-Backbone interact. energy: -2.177 local terms energy: -219.522693 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: -172.800 (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: 442 Temperature: 1.350000 Total energy: -889.243304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.243304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.443304 (E_RNA) where: Base-Base interactions energy: -493.438 where: short stacking energy: -209.525 Base-Backbone interact. energy: -0.923 local terms energy: -222.082349 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: -172.800 (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: 443 Temperature: 0.900000 Total energy: -1034.944281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.944281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.744281 (E_RNA) where: Base-Base interactions energy: -573.804 where: short stacking energy: -254.112 Base-Backbone interact. energy: -1.671 local terms energy: -281.268338 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 0.950000 Total energy: -1070.116086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.116086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.916086 (E_RNA) where: Base-Base interactions energy: -625.651 where: short stacking energy: -255.689 Base-Backbone interact. energy: -0.591 local terms energy: -265.673403 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 1.000000 Total energy: -1007.940405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.940405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.740405 (E_RNA) where: Base-Base interactions energy: -584.994 where: short stacking energy: -251.746 Base-Backbone interact. energy: -0.326 local terms energy: -244.420553 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 1.050000 Total energy: -990.973789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.973789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.773789 (E_RNA) where: Base-Base interactions energy: -571.316 where: short stacking energy: -233.749 Base-Backbone interact. energy: -1.945 local terms energy: -239.513029 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 1.100000 Total energy: -986.507036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.507036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.307036 (E_RNA) where: Base-Base interactions energy: -566.067 where: short stacking energy: -233.490 Base-Backbone interact. energy: -0.977 local terms energy: -241.262979 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 1.150000 Total energy: -964.694163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.694163 (E_RNA) where: Base-Base interactions energy: -558.405 where: short stacking energy: -218.471 Base-Backbone interact. energy: -0.104 local terms energy: -235.184847 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: -171.000 (S_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: 443 Temperature: 1.200000 Total energy: -948.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.945139 (E_RNA) where: Base-Base interactions energy: -534.364 where: short stacking energy: -232.116 Base-Backbone interact. energy: -0.455 local terms energy: -235.125968 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 1.250000 Total energy: -941.685987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.685987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.485987 (E_RNA) where: Base-Base interactions energy: -521.999 where: short stacking energy: -208.371 Base-Backbone interact. energy: -3.246 local terms energy: -238.240720 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: -178.200 (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: 443 Temperature: 1.300000 Total energy: -911.457449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.457449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.857449 (E_RNA) where: Base-Base interactions energy: -526.816 where: short stacking energy: -205.543 Base-Backbone interact. energy: -0.293 local terms energy: -209.748607 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: -174.600 (S_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: 443 Temperature: 1.350000 Total energy: -879.703126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.303126 (E_RNA) where: Base-Base interactions energy: -509.956 where: short stacking energy: -206.487 Base-Backbone interact. energy: 1.721 local terms energy: -195.067642 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: -176.400 (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: 444 Temperature: 0.900000 Total energy: -1037.401380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.401380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.201380 (E_RNA) where: Base-Base interactions energy: -594.362 where: short stacking energy: -251.246 Base-Backbone interact. energy: 1.469 local terms energy: -266.307991 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: -178.200 (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: 444 Temperature: 0.950000 Total energy: -1054.379314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.379314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.379314 (E_RNA) where: Base-Base interactions energy: -617.184 where: short stacking energy: -245.214 Base-Backbone interact. energy: 0.881 local terms energy: -258.076347 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1018.494538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.494538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.694538 (E_RNA) where: Base-Base interactions energy: -592.850 where: short stacking energy: -256.618 Base-Backbone interact. energy: -1.954 local terms energy: -250.890248 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: -172.800 (S_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: 444 Temperature: 1.050000 Total energy: -994.205260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.205260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.005260 (E_RNA) where: Base-Base interactions energy: -560.004 where: short stacking energy: -235.735 Base-Backbone interact. energy: -0.026 local terms energy: -255.975330 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: -178.200 (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: 444 Temperature: 1.100000 Total energy: -982.801266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.801266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.201266 (E_RNA) where: Base-Base interactions energy: -565.487 where: short stacking energy: -251.059 Base-Backbone interact. energy: 0.500 local terms energy: -243.214126 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -955.972426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.972426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.772426 (E_RNA) where: Base-Base interactions energy: -547.248 where: short stacking energy: -227.099 Base-Backbone interact. energy: 2.219 local terms energy: -232.743415 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: -178.200 (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: 444 Temperature: 1.200000 Total energy: -940.762526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.762526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.362526 (E_RNA) where: Base-Base interactions energy: -537.890 where: short stacking energy: -213.118 Base-Backbone interact. energy: -1.641 local terms energy: -224.830892 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -176.400 (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: 444 Temperature: 1.250000 Total energy: -934.058483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.058483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.458483 (E_RNA) where: Base-Base interactions energy: -514.929 where: short stacking energy: -219.001 Base-Backbone interact. energy: -0.945 local terms energy: -243.585006 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: -174.600 (S_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: 444 Temperature: 1.300000 Total energy: -902.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.479296 (E_RNA) where: Base-Base interactions energy: -523.273 where: short stacking energy: -204.921 Base-Backbone interact. energy: -0.622 local terms energy: -212.584063 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: -165.600 (S_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: 444 Temperature: 1.350000 Total energy: -907.228007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.228007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.828007 (E_RNA) where: Base-Base interactions energy: -512.490 where: short stacking energy: -207.247 Base-Backbone interact. energy: -2.552 local terms energy: -215.786210 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: -176.400 (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: 445 Temperature: 0.900000 Total energy: -1025.020702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.020702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.020702 (E_RNA) where: Base-Base interactions energy: -581.645 where: short stacking energy: -254.288 Base-Backbone interact. energy: 1.716 local terms energy: -265.091577 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1029.844592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.644592 (E_RNA) where: Base-Base interactions energy: -586.771 where: short stacking energy: -246.133 Base-Backbone interact. energy: -1.399 local terms energy: -263.474018 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: -178.200 (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: 445 Temperature: 1.000000 Total energy: -1038.447245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.447245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.447245 (E_RNA) where: Base-Base interactions energy: -607.129 where: short stacking energy: -233.251 Base-Backbone interact. energy: -0.737 local terms energy: -250.580626 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -993.395128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.395128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.995128 (E_RNA) where: Base-Base interactions energy: -576.736 where: short stacking energy: -239.666 Base-Backbone interact. energy: 0.790 local terms energy: -241.048561 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: -176.400 (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: 445 Temperature: 1.100000 Total energy: -985.102771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.102771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.102771 (E_RNA) where: Base-Base interactions energy: -552.101 where: short stacking energy: -232.772 Base-Backbone interact. energy: -2.595 local terms energy: -250.406815 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: -180.000 (S_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: 445 Temperature: 1.150000 Total energy: -954.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.810171 (E_RNA) where: Base-Base interactions energy: -538.340 where: short stacking energy: -232.696 Base-Backbone interact. energy: -0.679 local terms energy: -236.791346 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: -178.200 (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: 445 Temperature: 1.200000 Total energy: -957.298860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.298860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.298860 (E_RNA) where: Base-Base interactions energy: -540.967 where: short stacking energy: -213.693 Base-Backbone interact. energy: -3.379 local terms energy: -232.952731 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -912.173680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.173680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.573680 (E_RNA) where: Base-Base interactions energy: -518.871 where: short stacking energy: -207.343 Base-Backbone interact. energy: 1.359 local terms energy: -220.061977 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: -174.600 (S_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: 445 Temperature: 1.300000 Total energy: -890.422232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.422232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.022232 (E_RNA) where: Base-Base interactions energy: -506.261 where: short stacking energy: -199.446 Base-Backbone interact. energy: 1.645 local terms energy: -209.406597 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: -176.400 (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: 445 Temperature: 1.350000 Total energy: -904.993466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.993466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.393466 (E_RNA) where: Base-Base interactions energy: -509.341 where: short stacking energy: -209.558 Base-Backbone interact. energy: -0.890 local terms energy: -220.162605 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1032.316242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.316242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.916242 (E_RNA) where: Base-Base interactions energy: -598.249 where: short stacking energy: -249.731 Base-Backbone interact. energy: -1.040 local terms energy: -256.627893 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: -176.400 (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: 446 Temperature: 0.950000 Total energy: -1015.541234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.541234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.341234 (E_RNA) where: Base-Base interactions energy: -582.627 where: short stacking energy: -254.026 Base-Backbone interact. energy: 0.382 local terms energy: -255.096064 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: -178.200 (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: 446 Temperature: 1.000000 Total energy: -1030.427719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.427719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.427719 (E_RNA) where: Base-Base interactions energy: -604.028 where: short stacking energy: -243.937 Base-Backbone interact. energy: -1.733 local terms energy: -253.666898 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -1001.123178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.123178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.723178 (E_RNA) where: Base-Base interactions energy: -570.693 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.891 local terms energy: -253.139344 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -73.704 Dist. restrs. and SS energy: -176.400 (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: 446 Temperature: 1.100000 Total energy: -983.962790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.962790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.762790 (E_RNA) where: Base-Base interactions energy: -554.275 where: short stacking energy: -239.244 Base-Backbone interact. energy: -1.107 local terms energy: -250.380534 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: -178.200 (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: 446 Temperature: 1.150000 Total energy: -971.692664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.692664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.692664 (E_RNA) where: Base-Base interactions energy: -548.018 where: short stacking energy: -227.362 Base-Backbone interact. energy: -0.054 local terms energy: -243.620179 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: -180.000 (S_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: 446 Temperature: 1.200000 Total energy: -956.201405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.201405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.601405 (E_RNA) where: Base-Base interactions energy: -549.748 where: short stacking energy: -234.937 Base-Backbone interact. energy: -0.742 local terms energy: -231.111485 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -940.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.218040 (E_RNA) where: Base-Base interactions energy: -526.616 where: short stacking energy: -214.541 Base-Backbone interact. energy: -0.041 local terms energy: -237.560707 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: -176.400 (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: 446 Temperature: 1.300000 Total energy: -917.833745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.833745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.633745 (E_RNA) where: Base-Base interactions energy: -518.255 where: short stacking energy: -198.872 Base-Backbone interact. energy: 1.058 local terms energy: -222.436757 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: -178.200 (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: 446 Temperature: 1.350000 Total energy: -893.362757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.362757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.362757 (E_RNA) where: Base-Base interactions energy: -511.748 where: short stacking energy: -207.623 Base-Backbone interact. energy: -2.844 local terms energy: -207.770536 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1029.073314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.073314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.873314 (E_RNA) where: Base-Base interactions energy: -579.056 where: short stacking energy: -253.007 Base-Backbone interact. energy: -1.642 local terms energy: -270.175578 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: -178.200 (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: 447 Temperature: 0.950000 Total energy: -1032.652224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.652224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.652224 (E_RNA) where: Base-Base interactions energy: -587.745 where: short stacking energy: -243.785 Base-Backbone interact. energy: -0.454 local terms energy: -264.452848 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: -180.000 (S_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: -990.024624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.024624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.624624 (E_RNA) where: Base-Base interactions energy: -574.183 where: short stacking energy: -238.734 Base-Backbone interact. energy: -2.055 local terms energy: -237.386603 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: -176.400 (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: 447 Temperature: 1.050000 Total energy: -999.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.835037 (E_RNA) where: Base-Base interactions energy: -570.545 where: short stacking energy: -236.672 Base-Backbone interact. energy: -0.057 local terms energy: -250.232808 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: -178.200 (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: 447 Temperature: 1.100000 Total energy: -974.961472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.961472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.961472 (E_RNA) where: Base-Base interactions energy: -547.390 where: short stacking energy: -222.496 Base-Backbone interact. energy: 0.856 local terms energy: -248.427908 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -71.809 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -954.980446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.980446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.780446 (E_RNA) where: Base-Base interactions energy: -536.291 where: short stacking energy: -231.368 Base-Backbone interact. energy: 0.144 local terms energy: -240.633923 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -178.200 (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: 447 Temperature: 1.200000 Total energy: -956.404538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.404538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.004538 (E_RNA) where: Base-Base interactions energy: -553.215 where: short stacking energy: -238.648 Base-Backbone interact. energy: -1.092 local terms energy: -234.697786 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -167.400 (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: 447 Temperature: 1.250000 Total energy: -916.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.944824 (E_RNA) where: Base-Base interactions energy: -523.248 where: short stacking energy: -211.247 Base-Backbone interact. energy: -0.976 local terms energy: -213.720459 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: -178.200 (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: 447 Temperature: 1.300000 Total energy: -903.136604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.136604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.136604 (E_RNA) where: Base-Base interactions energy: -511.417 where: short stacking energy: -203.234 Base-Backbone interact. energy: -1.271 local terms energy: -210.448802 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -180.000 (S_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: 447 Temperature: 1.350000 Total energy: -878.327642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.327642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.927642 (E_RNA) where: Base-Base interactions energy: -502.613 where: short stacking energy: -197.388 Base-Backbone interact. energy: -0.871 local terms energy: -198.443182 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: -176.400 (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: 448 Temperature: 0.900000 Total energy: -1041.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.803125 (E_RNA) where: Base-Base interactions energy: -592.256 where: short stacking energy: -258.821 Base-Backbone interact. energy: -1.601 local terms energy: -268.946472 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: -178.200 (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: 448 Temperature: 0.950000 Total energy: -1031.923960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.923960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.723960 (E_RNA) where: Base-Base interactions energy: -585.931 where: short stacking energy: -260.597 Base-Backbone interact. energy: -0.224 local terms energy: -267.569028 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -75.794 Dist. restrs. and SS energy: -178.200 (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: 448 Temperature: 1.000000 Total energy: -1007.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.426317 (E_RNA) where: Base-Base interactions energy: -584.907 where: short stacking energy: -244.060 Base-Backbone interact. energy: -0.353 local terms energy: -253.166512 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: -169.200 (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: 448 Temperature: 1.050000 Total energy: -978.883529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.883529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.483529 (E_RNA) where: Base-Base interactions energy: -561.873 where: short stacking energy: -241.004 Base-Backbone interact. energy: -1.603 local terms energy: -239.006947 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -963.110749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.110749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.510749 (E_RNA) where: Base-Base interactions energy: -543.117 where: short stacking energy: -228.526 Base-Backbone interact. energy: -0.327 local terms energy: -245.066839 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -174.600 (S_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: 448 Temperature: 1.150000 Total energy: -950.158343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.158343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.158343 (E_RNA) where: Base-Base interactions energy: -542.707 where: short stacking energy: -220.575 Base-Backbone interact. energy: -1.498 local terms energy: -225.953021 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -937.775753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.775753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.375753 (E_RNA) where: Base-Base interactions energy: -541.610 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.020 local terms energy: -219.745775 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: -176.400 (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: 448 Temperature: 1.250000 Total energy: -927.991579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.991579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.591579 (E_RNA) where: Base-Base interactions energy: -530.232 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.467 local terms energy: -220.892441 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: -176.400 (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: 448 Temperature: 1.300000 Total energy: -906.472820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.472820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.272820 (E_RNA) where: Base-Base interactions energy: -503.798 where: short stacking energy: -195.685 Base-Backbone interact. energy: 0.639 local terms energy: -225.113572 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: -178.200 (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: 448 Temperature: 1.350000 Total energy: -897.065982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.065982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.665982 (E_RNA) where: Base-Base interactions energy: -509.106 where: short stacking energy: -196.010 Base-Backbone interact. energy: -0.240 local terms energy: -211.319686 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: -176.400 (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: 449 Temperature: 0.900000 Total energy: -1049.128179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.128179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.728179 (E_RNA) where: Base-Base interactions energy: -600.895 where: short stacking energy: -255.979 Base-Backbone interact. energy: -0.309 local terms energy: -271.525095 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: -176.400 (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: 449 Temperature: 0.950000 Total energy: -1042.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.555191 (E_RNA) where: Base-Base interactions energy: -598.287 where: short stacking energy: -254.352 Base-Backbone interact. energy: -1.461 local terms energy: -271.806555 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1026.277541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.277541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.877541 (E_RNA) where: Base-Base interactions energy: -594.531 where: short stacking energy: -257.479 Base-Backbone interact. energy: -0.479 local terms energy: -254.867880 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -72.489 Dist. restrs. and SS energy: -176.400 (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: 449 Temperature: 1.050000 Total energy: -1015.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.381627 (E_RNA) where: Base-Base interactions energy: -582.447 where: short stacking energy: -242.468 Base-Backbone interact. energy: -1.861 local terms energy: -251.073366 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -71.832 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -979.442580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.442580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.842580 (E_RNA) where: Base-Base interactions energy: -550.102 where: short stacking energy: -221.668 Base-Backbone interact. energy: -0.912 local terms energy: -253.828417 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: -174.600 (S_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: 449 Temperature: 1.150000 Total energy: -961.647186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.647186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.047186 (E_RNA) where: Base-Base interactions energy: -537.753 where: short stacking energy: -224.193 Base-Backbone interact. energy: 1.505 local terms energy: -250.798404 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -938.068514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.068514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.268514 (E_RNA) where: Base-Base interactions energy: -526.141 where: short stacking energy: -230.856 Base-Backbone interact. energy: -0.719 local terms energy: -238.409056 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -921.579662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.579662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.979662 (E_RNA) where: Base-Base interactions energy: -535.483 where: short stacking energy: -216.155 Base-Backbone interact. energy: -0.027 local terms energy: -211.470031 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: -174.600 (S_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: 449 Temperature: 1.300000 Total energy: -890.403190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.403190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.803190 (E_RNA) where: Base-Base interactions energy: -490.757 where: short stacking energy: -196.343 Base-Backbone interact. energy: -0.454 local terms energy: -224.591644 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: -174.600 (S_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: 449 Temperature: 1.350000 Total energy: -899.119281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.119281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.119281 (E_RNA) where: Base-Base interactions energy: -501.340 where: short stacking energy: -202.682 Base-Backbone interact. energy: 0.160 local terms energy: -217.939405 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1061.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.162672 (E_RNA) where: Base-Base interactions energy: -615.117 where: short stacking energy: -248.133 Base-Backbone interact. energy: -1.836 local terms energy: -266.209614 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: -178.200 (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: 450 Temperature: 0.950000 Total energy: -1020.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.398823 (E_RNA) where: Base-Base interactions energy: -605.973 where: short stacking energy: -258.458 Base-Backbone interact. energy: 1.804 local terms energy: -243.229621 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1040.923399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.923399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.723399 (E_RNA) where: Base-Base interactions energy: -596.554 where: short stacking energy: -239.943 Base-Backbone interact. energy: 2.834 local terms energy: -269.004232 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -178.200 (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: 450 Temperature: 1.050000 Total energy: -1000.530107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.530107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.530107 (E_RNA) where: Base-Base interactions energy: -590.199 where: short stacking energy: -245.751 Base-Backbone interact. energy: 0.132 local terms energy: -230.463093 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -978.736806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.736806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.736806 (E_RNA) where: Base-Base interactions energy: -561.588 where: short stacking energy: -222.380 Base-Backbone interact. energy: -0.527 local terms energy: -236.621982 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: -180.000 (S_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: 450 Temperature: 1.150000 Total energy: -933.624095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.624095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.224095 (E_RNA) where: Base-Base interactions energy: -540.310 where: short stacking energy: -223.787 Base-Backbone interact. energy: -2.367 local terms energy: -214.547920 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: -176.400 (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: 450 Temperature: 1.200000 Total energy: -959.282626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.282626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.082626 (E_RNA) where: Base-Base interactions energy: -540.538 where: short stacking energy: -228.997 Base-Backbone interact. energy: 1.381 local terms energy: -241.926045 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: -178.200 (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: 450 Temperature: 1.250000 Total energy: -924.084170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.084170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.084170 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -205.877 Base-Backbone interact. energy: -0.982 local terms energy: -225.913178 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: -180.000 (S_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: 450 Temperature: 1.300000 Total energy: -913.521249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.521249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.321249 (E_RNA) where: Base-Base interactions energy: -511.647 where: short stacking energy: -208.855 Base-Backbone interact. energy: 1.627 local terms energy: -225.301451 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -178.200 (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: 450 Temperature: 1.350000 Total energy: -879.075770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.075770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.475770 (E_RNA) where: Base-Base interactions energy: -511.762 where: short stacking energy: -209.914 Base-Backbone interact. energy: -0.708 local terms energy: -192.005144 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1055.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.348469 (E_RNA) where: Base-Base interactions energy: -605.192 where: short stacking energy: -259.574 Base-Backbone interact. energy: -0.479 local terms energy: -269.677396 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -75.935 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1035.873511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.873511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.673511 (E_RNA) where: Base-Base interactions energy: -590.903 where: short stacking energy: -251.808 Base-Backbone interact. energy: 0.024 local terms energy: -266.794180 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: -178.200 (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: 451 Temperature: 1.000000 Total energy: -1017.678574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.678574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.478574 (E_RNA) where: Base-Base interactions energy: -582.432 where: short stacking energy: -240.227 Base-Backbone interact. energy: -1.818 local terms energy: -264.228888 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -169.200 (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: 451 Temperature: 1.050000 Total energy: -999.568338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.568338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.168338 (E_RNA) where: Base-Base interactions energy: -574.750 where: short stacking energy: -244.075 Base-Backbone interact. energy: -0.549 local terms energy: -247.868782 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -992.440986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.440986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.040986 (E_RNA) where: Base-Base interactions energy: -573.989 where: short stacking energy: -245.420 Base-Backbone interact. energy: -1.208 local terms energy: -240.844100 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -72.959 Dist. restrs. and SS energy: -176.400 (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: 451 Temperature: 1.150000 Total energy: -958.073468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.073468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.073468 (E_RNA) where: Base-Base interactions energy: -552.317 where: short stacking energy: -233.423 Base-Backbone interact. energy: 0.442 local terms energy: -235.199296 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: -171.000 (S_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: 451 Temperature: 1.200000 Total energy: -942.327320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.327320 (E_RNA) where: Base-Base interactions energy: -518.531 where: short stacking energy: -204.003 Base-Backbone interact. energy: -1.002 local terms energy: -242.793799 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: -180.000 (S_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: 451 Temperature: 1.250000 Total energy: -911.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.282814 (E_RNA) where: Base-Base interactions energy: -510.702 where: short stacking energy: -205.005 Base-Backbone interact. energy: -0.677 local terms energy: -225.903783 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -911.837167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.837167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.437167 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -196.214 Base-Backbone interact. energy: -0.976 local terms energy: -226.596939 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: -176.400 (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: 451 Temperature: 1.350000 Total energy: -887.356776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.356776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.956776 (E_RNA) where: Base-Base interactions energy: -509.979 where: short stacking energy: -197.479 Base-Backbone interact. energy: -1.547 local terms energy: -199.431290 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: -176.400 (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: 452 Temperature: 0.900000 Total energy: -1048.873318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.873318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.873318 (E_RNA) where: Base-Base interactions energy: -600.989 where: short stacking energy: -243.244 Base-Backbone interact. energy: -1.154 local terms energy: -266.730667 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1020.491267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.491267 (E_RNA) where: Base-Base interactions energy: -574.442 where: short stacking energy: -237.719 Base-Backbone interact. energy: -0.239 local terms energy: -265.809783 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: -180.000 (S_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: 452 Temperature: 1.000000 Total energy: -1011.404994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.404994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.604994 (E_RNA) where: Base-Base interactions energy: -587.939 where: short stacking energy: -248.779 Base-Backbone interact. energy: -1.523 local terms energy: -258.143586 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -980.027519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.027519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.627519 (E_RNA) where: Base-Base interactions energy: -560.673 where: short stacking energy: -238.348 Base-Backbone interact. energy: -0.310 local terms energy: -242.645168 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -974.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.046052 (E_RNA) where: Base-Base interactions energy: -540.654 where: short stacking energy: -233.051 Base-Backbone interact. energy: -2.223 local terms energy: -251.168366 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -180.000 (S_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: 452 Temperature: 1.150000 Total energy: -963.837161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.837161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.637161 (E_RNA) where: Base-Base interactions energy: -560.697 where: short stacking energy: -218.795 Base-Backbone interact. energy: 1.785 local terms energy: -226.725460 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: -178.200 (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: -924.998540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.998540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.998540 (E_RNA) where: Base-Base interactions energy: -546.985 where: short stacking energy: -215.078 Base-Backbone interact. energy: -1.608 local terms energy: -196.405837 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -924.456001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.456001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.856001 (E_RNA) where: Base-Base interactions energy: -527.833 where: short stacking energy: -207.055 Base-Backbone interact. energy: -1.643 local terms energy: -220.379358 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -911.556437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.556437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.356437 (E_RNA) where: Base-Base interactions energy: -525.114 where: short stacking energy: -215.593 Base-Backbone interact. energy: 1.915 local terms energy: -210.157830 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: -178.200 (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: 452 Temperature: 1.350000 Total energy: -878.752634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.752634 (E_RNA) where: Base-Base interactions energy: -507.023 where: short stacking energy: -209.145 Base-Backbone interact. energy: 0.421 local terms energy: -201.151444 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -1055.188537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.188537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.988537 (E_RNA) where: Base-Base interactions energy: -604.376 where: short stacking energy: -261.411 Base-Backbone interact. energy: -0.105 local terms energy: -272.507375 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: -178.200 (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: 453 Temperature: 0.950000 Total energy: -1037.495393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.495393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.895393 (E_RNA) where: Base-Base interactions energy: -586.861 where: short stacking energy: -250.719 Base-Backbone interact. energy: -1.342 local terms energy: -274.692291 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1025.855490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.855490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.655490 (E_RNA) where: Base-Base interactions energy: -583.832 where: short stacking energy: -248.811 Base-Backbone interact. energy: -1.318 local terms energy: -262.505597 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: -178.200 (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: 453 Temperature: 1.050000 Total energy: -995.508667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.508667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.108667 (E_RNA) where: Base-Base interactions energy: -585.093 where: short stacking energy: -223.912 Base-Backbone interact. energy: 0.400 local terms energy: -234.415741 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -991.875352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.875352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.275352 (E_RNA) where: Base-Base interactions energy: -568.333 where: short stacking energy: -236.208 Base-Backbone interact. energy: -2.103 local terms energy: -246.838904 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: -174.600 (S_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: 453 Temperature: 1.150000 Total energy: -956.304831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.304831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.104831 (E_RNA) where: Base-Base interactions energy: -548.139 where: short stacking energy: -225.689 Base-Backbone interact. energy: 1.475 local terms energy: -231.441214 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: -178.200 (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: 453 Temperature: 1.200000 Total energy: -928.221507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.221507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.221507 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -204.902 Base-Backbone interact. energy: -2.700 local terms energy: -217.800144 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: -180.000 (S_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: 453 Temperature: 1.250000 Total energy: -909.173699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.173699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.173699 (E_RNA) where: Base-Base interactions energy: -515.776 where: short stacking energy: -201.222 Base-Backbone interact. energy: 0.643 local terms energy: -223.039901 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -907.346858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.346858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.546858 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -210.010 Base-Backbone interact. energy: 0.544 local terms energy: -235.297092 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: -172.800 (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: 453 Temperature: 1.350000 Total energy: -884.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.483881 (E_RNA) where: Base-Base interactions energy: -510.521 where: short stacking energy: -209.804 Base-Backbone interact. energy: -1.704 local terms energy: -196.258752 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: -176.400 (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: 454 Temperature: 0.900000 Total energy: -1047.963897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.963897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.163897 (E_RNA) where: Base-Base interactions energy: -610.117 where: short stacking energy: -261.242 Base-Backbone interact. energy: -2.340 local terms energy: -262.707484 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1040.186921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.186921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.586921 (E_RNA) where: Base-Base interactions energy: -593.319 where: short stacking energy: -254.321 Base-Backbone interact. energy: -0.254 local terms energy: -272.013603 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: -174.600 (S_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: -1005.274402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.274402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.874402 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -247.873 Base-Backbone interact. energy: -0.780 local terms energy: -256.270391 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: -176.400 (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: 454 Temperature: 1.050000 Total energy: -1000.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.458366 (E_RNA) where: Base-Base interactions energy: -576.077 where: short stacking energy: -246.156 Base-Backbone interact. energy: -0.615 local terms energy: -247.765978 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: -176.400 (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: 454 Temperature: 1.100000 Total energy: -969.473927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.473927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.473927 (E_RNA) where: Base-Base interactions energy: -549.878 where: short stacking energy: -224.587 Base-Backbone interact. energy: -1.068 local terms energy: -238.527386 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -938.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.279242 (E_RNA) where: Base-Base interactions energy: -529.576 where: short stacking energy: -213.838 Base-Backbone interact. energy: 2.100 local terms energy: -237.803412 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: -172.800 (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: 454 Temperature: 1.200000 Total energy: -932.230423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.230423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.830423 (E_RNA) where: Base-Base interactions energy: -512.798 where: short stacking energy: -209.191 Base-Backbone interact. energy: -0.621 local terms energy: -242.411354 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: -176.400 (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: 454 Temperature: 1.250000 Total energy: -923.163549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.163549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.763549 (E_RNA) where: Base-Base interactions energy: -528.426 where: short stacking energy: -211.337 Base-Backbone interact. energy: 0.267 local terms energy: -218.603762 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: -176.400 (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: 454 Temperature: 1.300000 Total energy: -915.769642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.769642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.769642 (E_RNA) where: Base-Base interactions energy: -527.370 where: short stacking energy: -204.587 Base-Backbone interact. energy: -0.811 local terms energy: -216.588988 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: -171.000 (S_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: 454 Temperature: 1.350000 Total energy: -898.665109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.665109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.665109 (E_RNA) where: Base-Base interactions energy: -496.811 where: short stacking energy: -196.859 Base-Backbone interact. energy: -1.437 local terms energy: -220.416554 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1060.302620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.302620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.302620 (E_RNA) where: Base-Base interactions energy: -598.031 where: short stacking energy: -255.603 Base-Backbone interact. energy: -1.665 local terms energy: -289.606470 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -80.696 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1047.623961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.623961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.423961 (E_RNA) where: Base-Base interactions energy: -597.754 where: short stacking energy: -254.002 Base-Backbone interact. energy: -1.188 local terms energy: -270.482565 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -178.200 (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: 455 Temperature: 1.000000 Total energy: -1007.684180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.684180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.284180 (E_RNA) where: Base-Base interactions energy: -572.193 where: short stacking energy: -221.564 Base-Backbone interact. energy: -0.418 local terms energy: -258.673716 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: -176.400 (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: 455 Temperature: 1.050000 Total energy: -1009.288754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.288754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.888754 (E_RNA) where: Base-Base interactions energy: -574.675 where: short stacking energy: -241.766 Base-Backbone interact. energy: -1.442 local terms energy: -256.771509 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: -176.400 (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: 455 Temperature: 1.100000 Total energy: -977.359303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.359303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.959303 (E_RNA) where: Base-Base interactions energy: -557.198 where: short stacking energy: -239.382 Base-Backbone interact. energy: -0.778 local terms energy: -242.983698 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -944.065898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.065898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.865898 (E_RNA) where: Base-Base interactions energy: -536.341 where: short stacking energy: -214.104 Base-Backbone interact. energy: -0.032 local terms energy: -229.493054 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: -178.200 (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: 455 Temperature: 1.200000 Total energy: -931.690745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.690745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.090745 (E_RNA) where: Base-Base interactions energy: -515.575 where: short stacking energy: -199.051 Base-Backbone interact. energy: -0.210 local terms energy: -241.306465 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -929.070275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.070275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.870275 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -208.368 Base-Backbone interact. energy: -0.656 local terms energy: -229.292421 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: -178.200 (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: 455 Temperature: 1.300000 Total energy: -897.510993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.510993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.510993 (E_RNA) where: Base-Base interactions energy: -504.377 where: short stacking energy: -202.301 Base-Backbone interact. energy: -1.105 local terms energy: -212.029098 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: -180.000 (S_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: 455 Temperature: 1.350000 Total energy: -876.247878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.247878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.047878 (E_RNA) where: Base-Base interactions energy: -494.901 where: short stacking energy: -197.736 Base-Backbone interact. energy: -0.478 local terms energy: -202.669489 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: -178.200 (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: 456 Temperature: 0.900000 Total energy: -1046.253787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.253787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.253787 (E_RNA) where: Base-Base interactions energy: -601.909 where: short stacking energy: -233.673 Base-Backbone interact. energy: -0.019 local terms energy: -273.326081 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -1025.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.429799 (E_RNA) where: Base-Base interactions energy: -595.002 where: short stacking energy: -255.308 Base-Backbone interact. energy: -2.037 local terms energy: -250.390572 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: -178.200 (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: 456 Temperature: 1.000000 Total energy: -1009.361582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.361582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.161582 (E_RNA) where: Base-Base interactions energy: -570.798 where: short stacking energy: -229.305 Base-Backbone interact. energy: -2.323 local terms energy: -258.040339 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: -178.200 (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: 456 Temperature: 1.050000 Total energy: -989.806555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.806555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.806555 (E_RNA) where: Base-Base interactions energy: -572.049 where: short stacking energy: -243.764 Base-Backbone interact. energy: -1.906 local terms energy: -244.851341 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -974.256580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.256580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.256580 (E_RNA) where: Base-Base interactions energy: -552.689 where: short stacking energy: -222.899 Base-Backbone interact. energy: -1.354 local terms energy: -240.214125 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -970.379980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.379980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.979980 (E_RNA) where: Base-Base interactions energy: -547.009 where: short stacking energy: -225.055 Base-Backbone interact. energy: -1.114 local terms energy: -245.856557 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: -176.400 (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: 456 Temperature: 1.200000 Total energy: -941.623745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.623745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.823745 (E_RNA) where: Base-Base interactions energy: -558.879 where: short stacking energy: -210.694 Base-Backbone interact. energy: 0.112 local terms energy: -210.057690 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: -172.800 (S_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: 456 Temperature: 1.250000 Total energy: -909.376480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.376480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.976480 (E_RNA) where: Base-Base interactions energy: -528.180 where: short stacking energy: -219.628 Base-Backbone interact. energy: -1.649 local terms energy: -203.148213 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -58.645 Dist. restrs. and SS energy: -176.400 (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: 456 Temperature: 1.300000 Total energy: -900.304166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.304166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.304166 (E_RNA) where: Base-Base interactions energy: -505.250 where: short stacking energy: -201.854 Base-Backbone interact. energy: -0.685 local terms energy: -214.368410 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: -180.000 (S_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: 456 Temperature: 1.350000 Total energy: -875.585465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.585465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.185465 (E_RNA) where: Base-Base interactions energy: -486.042 where: short stacking energy: -193.481 Base-Backbone interact. energy: -0.571 local terms energy: -212.572655 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: -176.400 (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: 457 Temperature: 0.900000 Total energy: -1056.138930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.138930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.338930 (E_RNA) where: Base-Base interactions energy: -603.113 where: short stacking energy: -251.018 Base-Backbone interact. energy: 0.368 local terms energy: -280.594029 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -60.917 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1043.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.987614 (E_RNA) where: Base-Base interactions energy: -596.608 where: short stacking energy: -260.622 Base-Backbone interact. energy: -0.481 local terms energy: -267.898671 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -178.200 (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: 457 Temperature: 1.000000 Total energy: -1016.859057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.859057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.659057 (E_RNA) where: Base-Base interactions energy: -561.105 where: short stacking energy: -224.122 Base-Backbone interact. energy: -1.240 local terms energy: -276.314097 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: -178.200 (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: 457 Temperature: 1.050000 Total energy: -989.429321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.429321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.229321 (E_RNA) where: Base-Base interactions energy: -573.174 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.927 local terms energy: -237.128977 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: -178.200 (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: 457 Temperature: 1.100000 Total energy: -973.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.525893 (E_RNA) where: Base-Base interactions energy: -568.788 where: short stacking energy: -236.646 Base-Backbone interact. energy: -0.400 local terms energy: -229.338239 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: -174.600 (S_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: 457 Temperature: 1.150000 Total energy: -961.956360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.956360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.556360 (E_RNA) where: Base-Base interactions energy: -553.752 where: short stacking energy: -218.699 Base-Backbone interact. energy: -1.170 local terms energy: -230.634322 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: -176.400 (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: 457 Temperature: 1.200000 Total energy: -962.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.771570 (E_RNA) where: Base-Base interactions energy: -549.249 where: short stacking energy: -220.531 Base-Backbone interact. energy: -0.715 local terms energy: -234.807974 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: -178.200 (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: 457 Temperature: 1.250000 Total energy: -906.869927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.869927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.469927 (E_RNA) where: Base-Base interactions energy: -539.198 where: short stacking energy: -219.377 Base-Backbone interact. energy: 1.370 local terms energy: -201.642436 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: -167.400 (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: 457 Temperature: 1.300000 Total energy: -901.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.166541 (E_RNA) where: Base-Base interactions energy: -502.493 where: short stacking energy: -201.050 Base-Backbone interact. energy: -1.292 local terms energy: -219.381626 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: -178.200 (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: 457 Temperature: 1.350000 Total energy: -872.718960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.718960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.318960 (E_RNA) where: Base-Base interactions energy: -485.204 where: short stacking energy: -195.618 Base-Backbone interact. energy: -0.834 local terms energy: -219.281387 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: -167.400 (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: 458 Temperature: 0.900000 Total energy: -1056.248825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.248825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.248825 (E_RNA) where: Base-Base interactions energy: -620.333 where: short stacking energy: -254.935 Base-Backbone interact. energy: 0.691 local terms energy: -265.607503 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: -171.000 (S_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: 458 Temperature: 0.950000 Total energy: -1031.498750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.498750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.298750 (E_RNA) where: Base-Base interactions energy: -586.951 where: short stacking energy: -246.770 Base-Backbone interact. energy: -0.453 local terms energy: -265.895359 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: -178.200 (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: 458 Temperature: 1.000000 Total energy: -989.898241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.898241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.898241 (E_RNA) where: Base-Base interactions energy: -574.407 where: short stacking energy: -236.393 Base-Backbone interact. energy: 1.104 local terms energy: -236.595777 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -989.385169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.385169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.985169 (E_RNA) where: Base-Base interactions energy: -574.549 where: short stacking energy: -241.145 Base-Backbone interact. energy: -0.945 local terms energy: -237.491797 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: -176.400 (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: 458 Temperature: 1.100000 Total energy: -973.121523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.121523 (E_RNA) where: Base-Base interactions energy: -562.144 where: short stacking energy: -228.757 Base-Backbone interact. energy: -0.453 local terms energy: -230.524905 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: -180.000 (S_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: 458 Temperature: 1.150000 Total energy: -960.941518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.941518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.741518 (E_RNA) where: Base-Base interactions energy: -564.314 where: short stacking energy: -234.165 Base-Backbone interact. energy: -0.066 local terms energy: -218.361920 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: -178.200 (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: 458 Temperature: 1.200000 Total energy: -914.315152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.315152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.115152 (E_RNA) where: Base-Base interactions energy: -523.362 where: short stacking energy: -212.791 Base-Backbone interact. energy: 1.505 local terms energy: -214.258003 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: -178.200 (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: 458 Temperature: 1.250000 Total energy: -930.248784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.248784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.248784 (E_RNA) where: Base-Base interactions energy: -523.505 where: short stacking energy: -210.885 Base-Backbone interact. energy: -1.403 local terms energy: -234.339938 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: -171.000 (S_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: 458 Temperature: 1.300000 Total energy: -898.176786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.176786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.976786 (E_RNA) where: Base-Base interactions energy: -511.679 where: short stacking energy: -212.134 Base-Backbone interact. energy: 1.151 local terms energy: -209.448380 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -178.200 (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: 458 Temperature: 1.350000 Total energy: -875.452944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.452944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.052944 (E_RNA) where: Base-Base interactions energy: -496.582 where: short stacking energy: -204.836 Base-Backbone interact. energy: -1.461 local terms energy: -210.010572 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: -167.400 (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: 459 Temperature: 0.900000 Total energy: -1068.671016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.671016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.871016 (E_RNA) where: Base-Base interactions energy: -611.275 where: short stacking energy: -251.672 Base-Backbone interact. energy: -3.731 local terms energy: -280.865014 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1014.806767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.806767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.606767 (E_RNA) where: Base-Base interactions energy: -572.557 where: short stacking energy: -230.901 Base-Backbone interact. energy: -0.696 local terms energy: -263.353930 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: -178.200 (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: 459 Temperature: 1.000000 Total energy: -1013.141224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.141224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.941224 (E_RNA) where: Base-Base interactions energy: -566.120 where: short stacking energy: -228.552 Base-Backbone interact. energy: -0.244 local terms energy: -268.577412 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: -178.200 (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: 459 Temperature: 1.050000 Total energy: -991.397801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.397801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.397801 (E_RNA) where: Base-Base interactions energy: -580.703 where: short stacking energy: -234.418 Base-Backbone interact. energy: -1.548 local terms energy: -229.146355 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -989.036473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.036473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.036473 (E_RNA) where: Base-Base interactions energy: -578.459 where: short stacking energy: -235.557 Base-Backbone interact. energy: -0.163 local terms energy: -230.415204 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: -180.000 (S_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: 459 Temperature: 1.150000 Total energy: -965.931949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.931949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.931949 (E_RNA) where: Base-Base interactions energy: -534.934 where: short stacking energy: -212.345 Base-Backbone interact. energy: -0.126 local terms energy: -250.871803 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -916.631706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.631706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.031706 (E_RNA) where: Base-Base interactions energy: -514.605 where: short stacking energy: -209.814 Base-Backbone interact. energy: -0.365 local terms energy: -236.062178 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: -165.600 (S_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: 459 Temperature: 1.250000 Total energy: -926.142944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.142944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.542944 (E_RNA) where: Base-Base interactions energy: -519.622 where: short stacking energy: -215.988 Base-Backbone interact. energy: 0.123 local terms energy: -232.043605 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -910.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.200305 (E_RNA) where: Base-Base interactions energy: -547.843 where: short stacking energy: -225.852 Base-Backbone interact. energy: -0.834 local terms energy: -181.523683 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -862.411257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.411257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.611257 (E_RNA) where: Base-Base interactions energy: -483.802 where: short stacking energy: -192.938 Base-Backbone interact. energy: -0.473 local terms energy: -205.336470 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: -172.800 (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: 460 Temperature: 0.900000 Total energy: -1027.840659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.840659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.640659 (E_RNA) where: Base-Base interactions energy: -585.693 where: short stacking energy: -235.622 Base-Backbone interact. energy: -0.414 local terms energy: -263.534199 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -66.198 Dist. restrs. and SS energy: -178.200 (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: 460 Temperature: 0.950000 Total energy: -1043.107733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.107733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.507733 (E_RNA) where: Base-Base interactions energy: -596.037 where: short stacking energy: -250.643 Base-Backbone interact. energy: -0.099 local terms energy: -272.372130 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: -174.600 (S_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: 460 Temperature: 1.000000 Total energy: -1018.503565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.503565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.503565 (E_RNA) where: Base-Base interactions energy: -573.140 where: short stacking energy: -245.547 Base-Backbone interact. energy: -1.146 local terms energy: -264.217533 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -994.992988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.992988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.392988 (E_RNA) where: Base-Base interactions energy: -559.205 where: short stacking energy: -228.894 Base-Backbone interact. energy: -1.529 local terms energy: -259.659192 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -989.980113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.980113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.980113 (E_RNA) where: Base-Base interactions energy: -569.735 where: short stacking energy: -237.425 Base-Backbone interact. energy: -0.355 local terms energy: -239.889879 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: -180.000 (S_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: 460 Temperature: 1.150000 Total energy: -953.522630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.522630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.722630 (E_RNA) where: Base-Base interactions energy: -538.389 where: short stacking energy: -226.528 Base-Backbone interact. energy: -1.200 local terms energy: -241.133072 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -68.058 Dist. restrs. and SS energy: -172.800 (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: 460 Temperature: 1.200000 Total energy: -945.330325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.330325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.130325 (E_RNA) where: Base-Base interactions energy: -535.987 where: short stacking energy: -213.536 Base-Backbone interact. energy: -1.126 local terms energy: -230.017586 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: -178.200 (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: 460 Temperature: 1.250000 Total energy: -886.395360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.395360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.395360 (E_RNA) where: Base-Base interactions energy: -498.294 where: short stacking energy: -190.035 Base-Backbone interact. energy: -0.702 local terms energy: -216.399231 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: -171.000 (S_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: 460 Temperature: 1.300000 Total energy: -906.932127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.932127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.732127 (E_RNA) where: Base-Base interactions energy: -515.499 where: short stacking energy: -213.002 Base-Backbone interact. energy: -0.506 local terms energy: -212.727520 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: -178.200 (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: 460 Temperature: 1.350000 Total energy: -857.268464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.268464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.068464 (E_RNA) where: Base-Base interactions energy: -480.083 where: short stacking energy: -202.290 Base-Backbone interact. energy: -1.272 local terms energy: -206.713277 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: -169.200 (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: 461 Temperature: 0.900000 Total energy: -1035.032800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.032800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.832800 (E_RNA) where: Base-Base interactions energy: -597.616 where: short stacking energy: -247.724 Base-Backbone interact. energy: -1.157 local terms energy: -258.059669 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: -178.200 (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: 461 Temperature: 0.950000 Total energy: -1033.660584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.660584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.060584 (E_RNA) where: Base-Base interactions energy: -600.691 where: short stacking energy: -263.172 Base-Backbone interact. energy: -0.484 local terms energy: -257.885748 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -78.094 Dist. restrs. and SS energy: -174.600 (S_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: -1009.073728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.073728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.473728 (E_RNA) where: Base-Base interactions energy: -573.304 where: short stacking energy: -238.838 Base-Backbone interact. energy: -1.858 local terms energy: -259.311281 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1005.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.092880 (E_RNA) where: Base-Base interactions energy: -584.581 where: short stacking energy: -250.075 Base-Backbone interact. energy: -0.492 local terms energy: -244.019599 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: -176.400 (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: 461 Temperature: 1.100000 Total energy: -974.074635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.074635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.674635 (E_RNA) where: Base-Base interactions energy: -552.942 where: short stacking energy: -232.170 Base-Backbone interact. energy: -1.625 local terms energy: -243.107959 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -952.171885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.171885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.971885 (E_RNA) where: Base-Base interactions energy: -534.104 where: short stacking energy: -217.265 Base-Backbone interact. energy: -2.414 local terms energy: -237.453751 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: -178.200 (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: 461 Temperature: 1.200000 Total energy: -926.962055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.962055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.962055 (E_RNA) where: Base-Base interactions energy: -541.307 where: short stacking energy: -220.122 Base-Backbone interact. energy: -2.192 local terms energy: -212.463173 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -930.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.393438 (E_RNA) where: Base-Base interactions energy: -542.404 where: short stacking energy: -222.064 Base-Backbone interact. energy: -0.599 local terms energy: -209.390191 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: -178.200 (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: 461 Temperature: 1.300000 Total energy: -871.578640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.578640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.778640 (E_RNA) where: Base-Base interactions energy: -491.649 where: short stacking energy: -192.101 Base-Backbone interact. energy: -0.210 local terms energy: -215.919214 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: -163.800 (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: 461 Temperature: 1.350000 Total energy: -882.120636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.120636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.320636 (E_RNA) where: Base-Base interactions energy: -500.096 where: short stacking energy: -205.432 Base-Backbone interact. energy: -0.088 local terms energy: -209.136718 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: -172.800 (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: 462 Temperature: 0.900000 Total energy: -1039.691479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.691479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.491479 (E_RNA) where: Base-Base interactions energy: -591.882 where: short stacking energy: -251.644 Base-Backbone interact. energy: -2.790 local terms energy: -266.819843 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: -178.200 (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: 462 Temperature: 0.950000 Total energy: -1031.347341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.347341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.347341 (E_RNA) where: Base-Base interactions energy: -589.025 where: short stacking energy: -245.552 Base-Backbone interact. energy: -0.846 local terms energy: -270.475737 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: -171.000 (S_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: -1021.722339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.722339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.722339 (E_RNA) where: Base-Base interactions energy: -579.495 where: short stacking energy: -242.883 Base-Backbone interact. energy: -2.396 local terms energy: -259.831511 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1001.343310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.343310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.143310 (E_RNA) where: Base-Base interactions energy: -576.977 where: short stacking energy: -243.001 Base-Backbone interact. energy: -1.202 local terms energy: -244.964529 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: -178.200 (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: 462 Temperature: 1.100000 Total energy: -980.040549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.640549 (E_RNA) where: Base-Base interactions energy: -546.655 where: short stacking energy: -228.230 Base-Backbone interact. energy: -1.379 local terms energy: -255.606415 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -943.828662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.828662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.828662 (E_RNA) where: Base-Base interactions energy: -525.148 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.581 local terms energy: -238.099169 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -941.690332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.690332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.490332 (E_RNA) where: Base-Base interactions energy: -528.687 where: short stacking energy: -212.603 Base-Backbone interact. energy: -0.549 local terms energy: -234.254019 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: -178.200 (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: 462 Temperature: 1.250000 Total energy: -933.520947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.120947 (E_RNA) where: Base-Base interactions energy: -522.893 where: short stacking energy: -209.245 Base-Backbone interact. energy: 0.815 local terms energy: -235.043177 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: -176.400 (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: 462 Temperature: 1.300000 Total energy: -895.746991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.746991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.346991 (E_RNA) where: Base-Base interactions energy: -507.142 where: short stacking energy: -196.052 Base-Backbone interact. energy: -0.487 local terms energy: -211.717602 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: -176.400 (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: 462 Temperature: 1.350000 Total energy: -860.421621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.421621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.821621 (E_RNA) where: Base-Base interactions energy: -488.024 where: short stacking energy: -198.035 Base-Backbone interact. energy: 1.513 local terms energy: -208.310798 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1015.780831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.380831 (E_RNA) where: Base-Base interactions energy: -566.139 where: short stacking energy: -240.763 Base-Backbone interact. energy: -0.971 local terms energy: -272.271071 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: -176.400 (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: 463 Temperature: 0.950000 Total energy: -1027.921459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.921459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.321459 (E_RNA) where: Base-Base interactions energy: -579.422 where: short stacking energy: -247.750 Base-Backbone interact. energy: -1.433 local terms energy: -272.466496 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -174.600 (S_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: -1036.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.720081 (E_RNA) where: Base-Base interactions energy: -584.446 where: short stacking energy: -246.547 Base-Backbone interact. energy: -1.090 local terms energy: -271.184219 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -990.141585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.141585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.141585 (E_RNA) where: Base-Base interactions energy: -584.671 where: short stacking energy: -241.330 Base-Backbone interact. energy: -2.288 local terms energy: -223.182120 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -976.336950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.336950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.136950 (E_RNA) where: Base-Base interactions energy: -550.624 where: short stacking energy: -230.655 Base-Backbone interact. energy: -0.709 local terms energy: -246.804206 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: -178.200 (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: 463 Temperature: 1.150000 Total energy: -955.526750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.526750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.126750 (E_RNA) where: Base-Base interactions energy: -536.069 where: short stacking energy: -222.997 Base-Backbone interact. energy: -0.398 local terms energy: -242.660600 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: -176.400 (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: 463 Temperature: 1.200000 Total energy: -932.793320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.793320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.193320 (E_RNA) where: Base-Base interactions energy: -538.410 where: short stacking energy: -218.013 Base-Backbone interact. energy: -1.334 local terms energy: -218.449154 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: -174.600 (S_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: 463 Temperature: 1.250000 Total energy: -928.963671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.963671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.763671 (E_RNA) where: Base-Base interactions energy: -521.430 where: short stacking energy: -211.343 Base-Backbone interact. energy: -0.251 local terms energy: -229.082996 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: -178.200 (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: 463 Temperature: 1.300000 Total energy: -899.778919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.778919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.378919 (E_RNA) where: Base-Base interactions energy: -516.257 where: short stacking energy: -210.800 Base-Backbone interact. energy: -0.734 local terms energy: -206.387455 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: -176.400 (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: 463 Temperature: 1.350000 Total energy: -855.982004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.982004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.782004 (E_RNA) where: Base-Base interactions energy: -489.127 where: short stacking energy: -185.730 Base-Backbone interact. energy: -0.560 local terms energy: -197.094689 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: -169.200 (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: 464 Temperature: 0.900000 Total energy: -1030.645264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.645264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.445264 (E_RNA) where: Base-Base interactions energy: -578.534 where: short stacking energy: -240.749 Base-Backbone interact. energy: -1.456 local terms energy: -272.454697 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -178.200 (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: 464 Temperature: 0.950000 Total energy: -1034.211790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.211790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.011790 (E_RNA) where: Base-Base interactions energy: -583.495 where: short stacking energy: -254.188 Base-Backbone interact. energy: -0.612 local terms energy: -271.905163 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: -178.200 (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: 464 Temperature: 1.000000 Total energy: -1001.183769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.183769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.183769 (E_RNA) where: Base-Base interactions energy: -576.206 where: short stacking energy: -248.721 Base-Backbone interact. energy: -1.119 local terms energy: -243.858571 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -999.797329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.797329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.797329 (E_RNA) where: Base-Base interactions energy: -581.407 where: short stacking energy: -226.259 Base-Backbone interact. energy: -2.280 local terms energy: -236.109962 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -973.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.481871 (E_RNA) where: Base-Base interactions energy: -549.713 where: short stacking energy: -221.837 Base-Backbone interact. energy: -2.644 local terms energy: -243.124983 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: -178.200 (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: 464 Temperature: 1.150000 Total energy: -972.848005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.848005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.448005 (E_RNA) where: Base-Base interactions energy: -550.995 where: short stacking energy: -233.483 Base-Backbone interact. energy: -0.506 local terms energy: -244.946754 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: -176.400 (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: 464 Temperature: 1.200000 Total energy: -922.884001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.884001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.884001 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -221.625 Base-Backbone interact. energy: -1.346 local terms energy: -228.367178 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: -171.000 (S_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: 464 Temperature: 1.250000 Total energy: -934.859485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.859485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.859485 (E_RNA) where: Base-Base interactions energy: -541.126 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.639 local terms energy: -213.095302 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: -180.000 (S_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: 464 Temperature: 1.300000 Total energy: -877.303969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.303969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.903969 (E_RNA) where: Base-Base interactions energy: -490.924 where: short stacking energy: -200.523 Base-Backbone interact. energy: -0.770 local terms energy: -209.209498 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: -176.400 (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: 464 Temperature: 1.350000 Total energy: -865.848913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.848913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.048913 (E_RNA) where: Base-Base interactions energy: -481.493 where: short stacking energy: -199.462 Base-Backbone interact. energy: -0.399 local terms energy: -211.156828 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: -172.800 (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: 465 Temperature: 0.900000 Total energy: -1023.244006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.244006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.244006 (E_RNA) where: Base-Base interactions energy: -585.496 where: short stacking energy: -247.204 Base-Backbone interact. energy: -1.162 local terms energy: -256.586117 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: -180.000 (S_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: 465 Temperature: 0.950000 Total energy: -1039.168775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.168775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.768775 (E_RNA) where: Base-Base interactions energy: -610.935 where: short stacking energy: -255.146 Base-Backbone interact. energy: -0.670 local terms energy: -251.163512 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: -176.400 (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: 465 Temperature: 1.000000 Total energy: -1008.514838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.514838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.514838 (E_RNA) where: Base-Base interactions energy: -560.606 where: short stacking energy: -233.161 Base-Backbone interact. energy: -0.874 local terms energy: -267.034157 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -69.765 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1001.632079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.632079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.432079 (E_RNA) where: Base-Base interactions energy: -567.928 where: short stacking energy: -237.044 Base-Backbone interact. energy: 1.200 local terms energy: -256.704878 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: -178.200 (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: 465 Temperature: 1.100000 Total energy: -979.128485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.128485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.128485 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -232.608 Base-Backbone interact. energy: -1.459 local terms energy: -247.852105 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: -180.000 (S_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: 465 Temperature: 1.150000 Total energy: -951.999396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.599396 (E_RNA) where: Base-Base interactions energy: -550.206 where: short stacking energy: -217.442 Base-Backbone interact. energy: -0.349 local terms energy: -225.044580 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -176.400 (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: 465 Temperature: 1.200000 Total energy: -953.347636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.347636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.547636 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -218.634 Base-Backbone interact. energy: -0.787 local terms energy: -240.894504 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: -172.800 (S_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: 465 Temperature: 1.250000 Total energy: -906.743220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.543220 (E_RNA) where: Base-Base interactions energy: -526.774 where: short stacking energy: -208.137 Base-Backbone interact. energy: -2.203 local terms energy: -199.566338 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -178.200 (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: 465 Temperature: 1.300000 Total energy: -910.977898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.977898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.177898 (E_RNA) where: Base-Base interactions energy: -503.576 where: short stacking energy: -205.800 Base-Backbone interact. energy: -0.970 local terms energy: -233.632610 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: -172.800 (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: 465 Temperature: 1.350000 Total energy: -875.141063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.141063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.741063 (E_RNA) where: Base-Base interactions energy: -514.371 where: short stacking energy: -209.146 Base-Backbone interact. energy: 3.369 local terms energy: -196.738914 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: -167.400 (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: 466 Temperature: 0.900000 Total energy: -1047.508390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.508390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.508390 (E_RNA) where: Base-Base interactions energy: -612.526 where: short stacking energy: -249.699 Base-Backbone interact. energy: -0.619 local terms energy: -254.363466 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1022.662418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.662418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.662418 (E_RNA) where: Base-Base interactions energy: -595.572 where: short stacking energy: -241.248 Base-Backbone interact. energy: -0.800 local terms energy: -246.291147 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: -180.000 (S_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: 466 Temperature: 1.000000 Total energy: -1000.464687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.464687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.664687 (E_RNA) where: Base-Base interactions energy: -584.444 where: short stacking energy: -235.653 Base-Backbone interact. energy: -2.441 local terms energy: -240.780088 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1008.500553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.500553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.500553 (E_RNA) where: Base-Base interactions energy: -577.899 where: short stacking energy: -243.558 Base-Backbone interact. energy: -2.276 local terms energy: -248.326020 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -968.317616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.317616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.717616 (E_RNA) where: Base-Base interactions energy: -554.047 where: short stacking energy: -224.125 Base-Backbone interact. energy: -1.662 local terms energy: -238.008291 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: -174.600 (S_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: 466 Temperature: 1.150000 Total energy: -935.405691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.405691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.805691 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -223.658 Base-Backbone interact. energy: -0.175 local terms energy: -216.635996 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: -174.600 (S_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: 466 Temperature: 1.200000 Total energy: -929.634921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.634921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.634921 (E_RNA) where: Base-Base interactions energy: -531.025 where: short stacking energy: -222.412 Base-Backbone interact. energy: -1.705 local terms energy: -216.904870 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -935.949486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.949486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.749486 (E_RNA) where: Base-Base interactions energy: -525.057 where: short stacking energy: -212.234 Base-Backbone interact. energy: -2.350 local terms energy: -230.342772 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: -178.200 (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: 466 Temperature: 1.300000 Total energy: -916.363215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.363215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.963215 (E_RNA) where: Base-Base interactions energy: -545.305 where: short stacking energy: -216.790 Base-Backbone interact. energy: -0.678 local terms energy: -202.980304 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: -167.400 (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: 466 Temperature: 1.350000 Total energy: -883.779013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.779013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.579013 (E_RNA) where: Base-Base interactions energy: -484.305 where: short stacking energy: -194.251 Base-Backbone interact. energy: -0.609 local terms energy: -220.664869 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: -178.200 (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: 467 Temperature: 0.900000 Total energy: -1042.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.612097 (E_RNA) where: Base-Base interactions energy: -598.194 where: short stacking energy: -251.856 Base-Backbone interact. energy: -1.281 local terms energy: -263.137071 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -180.000 (S_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: 467 Temperature: 0.950000 Total energy: -1023.261553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.261553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.661553 (E_RNA) where: Base-Base interactions energy: -587.621 where: short stacking energy: -217.380 Base-Backbone interact. energy: -1.601 local terms energy: -259.438866 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1006.386564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.386564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.986564 (E_RNA) where: Base-Base interactions energy: -573.708 where: short stacking energy: -235.949 Base-Backbone interact. energy: 0.810 local terms energy: -257.088602 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: -176.400 (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: 467 Temperature: 1.050000 Total energy: -1006.332629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.332629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.332629 (E_RNA) where: Base-Base interactions energy: -577.617 where: short stacking energy: -231.309 Base-Backbone interact. energy: 0.395 local terms energy: -249.110402 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -966.521594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.521594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.921594 (E_RNA) where: Base-Base interactions energy: -552.097 where: short stacking energy: -222.948 Base-Backbone interact. energy: -0.076 local terms energy: -239.748477 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: -174.600 (S_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: 467 Temperature: 1.150000 Total energy: -949.390608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.390608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.190608 (E_RNA) where: Base-Base interactions energy: -550.132 where: short stacking energy: -225.106 Base-Backbone interact. energy: -0.278 local terms energy: -220.780834 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -178.200 (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: 467 Temperature: 1.200000 Total energy: -937.547701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.547701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.547701 (E_RNA) where: Base-Base interactions energy: -523.129 where: short stacking energy: -211.767 Base-Backbone interact. energy: -1.252 local terms energy: -233.167237 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -914.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.022682 (E_RNA) where: Base-Base interactions energy: -520.218 where: short stacking energy: -197.712 Base-Backbone interact. energy: -1.162 local terms energy: -227.643060 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -897.515395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.515395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.315395 (E_RNA) where: Base-Base interactions energy: -508.274 where: short stacking energy: -204.979 Base-Backbone interact. energy: -1.285 local terms energy: -209.756366 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: -178.200 (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: 467 Temperature: 1.350000 Total energy: -887.721367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.721367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.721367 (E_RNA) where: Base-Base interactions energy: -513.455 where: short stacking energy: -200.456 Base-Backbone interact. energy: -0.591 local terms energy: -193.675287 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1038.131288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.131288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.331288 (E_RNA) where: Base-Base interactions energy: -593.587 where: short stacking energy: -252.382 Base-Backbone interact. energy: -0.621 local terms energy: -271.122778 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -172.800 (S_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: 468 Temperature: 0.950000 Total energy: -1033.396787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.396787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.596787 (E_RNA) where: Base-Base interactions energy: -601.384 where: short stacking energy: -247.745 Base-Backbone interact. energy: -1.045 local terms energy: -258.167644 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1008.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.686054 (E_RNA) where: Base-Base interactions energy: -568.904 where: short stacking energy: -239.294 Base-Backbone interact. energy: -1.321 local terms energy: -260.460565 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: -178.200 (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: 468 Temperature: 1.050000 Total energy: -987.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.595679 (E_RNA) where: Base-Base interactions energy: -562.493 where: short stacking energy: -223.378 Base-Backbone interact. energy: -0.417 local terms energy: -244.684982 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: -180.000 (S_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: 468 Temperature: 1.100000 Total energy: -976.441354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.441354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.441354 (E_RNA) where: Base-Base interactions energy: -568.049 where: short stacking energy: -244.130 Base-Backbone interact. energy: -0.919 local terms energy: -236.473936 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -971.099097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.099097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.099097 (E_RNA) where: Base-Base interactions energy: -555.593 where: short stacking energy: -229.584 Base-Backbone interact. energy: -2.200 local terms energy: -233.305493 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: -180.000 (S_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: 468 Temperature: 1.200000 Total energy: -941.418456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.418456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.018456 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -232.782 Base-Backbone interact. energy: -0.401 local terms energy: -236.374765 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: -176.400 (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: 468 Temperature: 1.250000 Total energy: -916.509975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.509975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.709975 (E_RNA) where: Base-Base interactions energy: -530.676 where: short stacking energy: -217.567 Base-Backbone interact. energy: -2.117 local terms energy: -210.916260 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: -172.800 (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: 468 Temperature: 1.300000 Total energy: -912.843476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.843476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.243476 (E_RNA) where: Base-Base interactions energy: -540.689 where: short stacking energy: -212.485 Base-Backbone interact. energy: -0.876 local terms energy: -196.677895 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -57.388 Dist. restrs. and SS energy: -174.600 (S_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: 468 Temperature: 1.350000 Total energy: -889.678015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.678015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.678015 (E_RNA) where: Base-Base interactions energy: -513.574 where: short stacking energy: -209.804 Base-Backbone interact. energy: 1.479 local terms energy: -197.583342 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1046.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.368000 (E_RNA) where: Base-Base interactions energy: -591.443 where: short stacking energy: -243.411 Base-Backbone interact. energy: -2.703 local terms energy: -272.221642 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1020.561142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.561142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.561142 (E_RNA) where: Base-Base interactions energy: -578.770 where: short stacking energy: -242.817 Base-Backbone interact. energy: -2.042 local terms energy: -259.748750 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: -180.000 (S_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: 469 Temperature: 1.000000 Total energy: -1023.402546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.402546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.602546 (E_RNA) where: Base-Base interactions energy: -585.023 where: short stacking energy: -243.779 Base-Backbone interact. energy: 0.382 local terms energy: -265.961400 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: -172.800 (S_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: 469 Temperature: 1.050000 Total energy: -1000.399607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.399607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.999607 (E_RNA) where: Base-Base interactions energy: -571.855 where: short stacking energy: -244.390 Base-Backbone interact. energy: 0.317 local terms energy: -252.461536 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: -176.400 (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: 469 Temperature: 1.100000 Total energy: -971.176447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.176447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.576447 (E_RNA) where: Base-Base interactions energy: -545.398 where: short stacking energy: -227.280 Base-Backbone interact. energy: -0.625 local terms energy: -250.553498 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -941.258413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.258413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.658413 (E_RNA) where: Base-Base interactions energy: -550.849 where: short stacking energy: -219.271 Base-Backbone interact. energy: 1.141 local terms energy: -216.949780 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: -174.600 (S_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: 469 Temperature: 1.200000 Total energy: -927.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.914348 (E_RNA) where: Base-Base interactions energy: -528.734 where: short stacking energy: -231.800 Base-Backbone interact. energy: -1.394 local terms energy: -220.786441 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: -176.400 (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: 469 Temperature: 1.250000 Total energy: -908.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.441168 (E_RNA) where: Base-Base interactions energy: -516.461 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.642 local terms energy: -211.338976 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -58.106 Dist. restrs. and SS energy: -180.000 (S_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: 469 Temperature: 1.300000 Total energy: -914.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.715104 (E_RNA) where: Base-Base interactions energy: -509.646 where: short stacking energy: -217.321 Base-Backbone interact. energy: -2.474 local terms energy: -225.594633 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: -176.400 (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: 469 Temperature: 1.350000 Total energy: -897.619620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.619620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.819620 (E_RNA) where: Base-Base interactions energy: -515.804 where: short stacking energy: -205.249 Base-Backbone interact. energy: -0.901 local terms energy: -208.114841 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: -172.800 (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: 470 Temperature: 0.900000 Total energy: -1047.738656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.738656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.538656 (E_RNA) where: Base-Base interactions energy: -595.280 where: short stacking energy: -246.024 Base-Backbone interact. energy: -2.504 local terms energy: -271.754664 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: -178.200 (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: 470 Temperature: 0.950000 Total energy: -1019.351733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.351733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.351733 (E_RNA) where: Base-Base interactions energy: -577.464 where: short stacking energy: -238.434 Base-Backbone interact. energy: 0.128 local terms energy: -262.015743 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -70.378 Dist. restrs. and SS energy: -180.000 (S_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: 470 Temperature: 1.000000 Total energy: -1013.179208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.179208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.179208 (E_RNA) where: Base-Base interactions energy: -583.496 where: short stacking energy: -252.467 Base-Backbone interact. energy: 1.238 local terms energy: -250.921579 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: -180.000 (S_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: 470 Temperature: 1.050000 Total energy: -983.124443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.124443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.924443 (E_RNA) where: Base-Base interactions energy: -562.556 where: short stacking energy: -222.003 Base-Backbone interact. energy: -0.323 local terms energy: -242.045914 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: -178.200 (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: 470 Temperature: 1.100000 Total energy: -972.343938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.343938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.343938 (E_RNA) where: Base-Base interactions energy: -555.128 where: short stacking energy: -223.009 Base-Backbone interact. energy: -0.706 local terms energy: -236.510499 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: -180.000 (S_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: 470 Temperature: 1.150000 Total energy: -953.640409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.640409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.440409 (E_RNA) where: Base-Base interactions energy: -539.814 where: short stacking energy: -214.974 Base-Backbone interact. energy: -1.684 local terms energy: -233.942075 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: -178.200 (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: 470 Temperature: 1.200000 Total energy: -952.305764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.305764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.505764 (E_RNA) where: Base-Base interactions energy: -531.557 where: short stacking energy: -225.811 Base-Backbone interact. energy: -1.445 local terms energy: -246.503344 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -940.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792919 (E_RNA) where: Base-Base interactions energy: -533.103 where: short stacking energy: -210.810 Base-Backbone interact. energy: 0.484 local terms energy: -237.174196 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -918.471105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.471105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.071105 (E_RNA) where: Base-Base interactions energy: -531.166 where: short stacking energy: -221.939 Base-Backbone interact. energy: 0.878 local terms energy: -211.782968 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -886.993350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.993350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.593350 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -202.794 Base-Backbone interact. energy: -1.387 local terms energy: -212.320686 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -176.400 (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: 471 Temperature: 0.900000 Total energy: -1047.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.863043 (E_RNA) where: Base-Base interactions energy: -597.075 where: short stacking energy: -259.371 Base-Backbone interact. energy: -0.851 local terms energy: -270.936785 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: -178.200 (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: 471 Temperature: 0.950000 Total energy: -1022.144706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.144706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.544706 (E_RNA) where: Base-Base interactions energy: -577.019 where: short stacking energy: -236.085 Base-Backbone interact. energy: -1.395 local terms energy: -269.129903 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1005.181799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.181799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.181799 (E_RNA) where: Base-Base interactions energy: -584.342 where: short stacking energy: -237.368 Base-Backbone interact. energy: -0.470 local terms energy: -240.370009 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: -180.000 (S_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: 471 Temperature: 1.050000 Total energy: -975.191204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.191204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.791204 (E_RNA) where: Base-Base interactions energy: -563.831 where: short stacking energy: -226.777 Base-Backbone interact. energy: -0.866 local terms energy: -234.094238 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: -176.400 (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: 471 Temperature: 1.100000 Total energy: -965.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.246984 (E_RNA) where: Base-Base interactions energy: -555.333 where: short stacking energy: -229.888 Base-Backbone interact. energy: 5.100 local terms energy: -235.013253 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -949.510149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.510149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.110149 (E_RNA) where: Base-Base interactions energy: -544.777 where: short stacking energy: -223.668 Base-Backbone interact. energy: -0.417 local terms energy: -227.915830 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: -176.400 (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: 471 Temperature: 1.200000 Total energy: -963.179001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.179001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.179001 (E_RNA) where: Base-Base interactions energy: -547.829 where: short stacking energy: -226.718 Base-Backbone interact. energy: -1.161 local terms energy: -234.188997 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: -180.000 (S_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: 471 Temperature: 1.250000 Total energy: -915.585617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.585617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.585617 (E_RNA) where: Base-Base interactions energy: -519.282 where: short stacking energy: -207.282 Base-Backbone interact. energy: 0.353 local terms energy: -216.655855 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: -180.000 (S_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: -901.720482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.720482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.520482 (E_RNA) where: Base-Base interactions energy: -504.336 where: short stacking energy: -209.559 Base-Backbone interact. energy: 0.014 local terms energy: -219.197941 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: -178.200 (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: 471 Temperature: 1.350000 Total energy: -907.399208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.399208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.399208 (E_RNA) where: Base-Base interactions energy: -532.539 where: short stacking energy: -220.077 Base-Backbone interact. energy: -0.905 local terms energy: -202.954526 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: -171.000 (S_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: 472 Temperature: 0.900000 Total energy: -1033.063957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.063957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.063957 (E_RNA) where: Base-Base interactions energy: -578.505 where: short stacking energy: -236.116 Base-Backbone interact. energy: 0.309 local terms energy: -274.867236 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: -180.000 (S_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: 472 Temperature: 0.950000 Total energy: -1028.933236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.933236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.533236 (E_RNA) where: Base-Base interactions energy: -578.602 where: short stacking energy: -249.897 Base-Backbone interact. energy: -1.528 local terms energy: -272.404018 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -176.400 (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: 472 Temperature: 1.000000 Total energy: -1011.610478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.610478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.210478 (E_RNA) where: Base-Base interactions energy: -565.728 where: short stacking energy: -247.827 Base-Backbone interact. energy: -1.319 local terms energy: -268.163523 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: -176.400 (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: 472 Temperature: 1.050000 Total energy: -999.429613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.429613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.229613 (E_RNA) where: Base-Base interactions energy: -562.566 where: short stacking energy: -231.374 Base-Backbone interact. energy: -0.592 local terms energy: -258.071623 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -70.282 Dist. restrs. and SS energy: -178.200 (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: 472 Temperature: 1.100000 Total energy: -976.657981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.657981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.257981 (E_RNA) where: Base-Base interactions energy: -566.066 where: short stacking energy: -226.712 Base-Backbone interact. energy: -1.604 local terms energy: -232.587730 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -951.181571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.781571 (E_RNA) where: Base-Base interactions energy: -542.350 where: short stacking energy: -216.375 Base-Backbone interact. energy: -1.275 local terms energy: -231.156308 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: -176.400 (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: 472 Temperature: 1.200000 Total energy: -947.938829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.938829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.938829 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -215.835 Base-Backbone interact. energy: -3.930 local terms energy: -229.468847 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -929.307494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.307494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.107494 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -233.824 Base-Backbone interact. energy: -0.546 local terms energy: -215.353860 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: -178.200 (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: 472 Temperature: 1.300000 Total energy: -900.599946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.599946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.799946 (E_RNA) where: Base-Base interactions energy: -520.858 where: short stacking energy: -211.318 Base-Backbone interact. energy: -1.013 local terms energy: -205.928173 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -57.013 Dist. restrs. and SS energy: -172.800 (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: 472 Temperature: 1.350000 Total energy: -897.432291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.432291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.632291 (E_RNA) where: Base-Base interactions energy: -509.848 where: short stacking energy: -200.797 Base-Backbone interact. energy: 0.992 local terms energy: -215.776151 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: -172.800 (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: 473 Temperature: 0.900000 Total energy: -1044.484103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.484103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.484103 (E_RNA) where: Base-Base interactions energy: -590.790 where: short stacking energy: -251.586 Base-Backbone interact. energy: -1.423 local terms energy: -272.271113 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1032.240889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.240889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.040889 (E_RNA) where: Base-Base interactions energy: -586.635 where: short stacking energy: -259.896 Base-Backbone interact. energy: -0.190 local terms energy: -267.216039 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: -178.200 (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: 473 Temperature: 1.000000 Total energy: -1011.116855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.116855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.916855 (E_RNA) where: Base-Base interactions energy: -580.498 where: short stacking energy: -239.366 Base-Backbone interact. energy: -0.622 local terms energy: -251.796359 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: -178.200 (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: 473 Temperature: 1.050000 Total energy: -982.414471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.414471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.414471 (E_RNA) where: Base-Base interactions energy: -549.438 where: short stacking energy: -227.770 Base-Backbone interact. energy: -1.464 local terms energy: -251.512624 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -974.962453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.962453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.762453 (E_RNA) where: Base-Base interactions energy: -550.170 where: short stacking energy: -229.820 Base-Backbone interact. energy: -0.599 local terms energy: -245.993442 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: -178.200 (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: 473 Temperature: 1.150000 Total energy: -963.242165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.242165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.842165 (E_RNA) where: Base-Base interactions energy: -549.866 where: short stacking energy: -236.812 Base-Backbone interact. energy: -1.870 local terms energy: -235.106056 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: -176.400 (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: 473 Temperature: 1.200000 Total energy: -938.635412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.635412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.435412 (E_RNA) where: Base-Base interactions energy: -525.150 where: short stacking energy: -209.892 Base-Backbone interact. energy: 0.706 local terms energy: -235.991101 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: -178.200 (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: 473 Temperature: 1.250000 Total energy: -922.703289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.703289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.903289 (E_RNA) where: Base-Base interactions energy: -521.965 where: short stacking energy: -207.148 Base-Backbone interact. energy: -1.160 local terms energy: -226.777524 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: -172.800 (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: 473 Temperature: 1.300000 Total energy: -906.263558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.263558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.463558 (E_RNA) where: Base-Base interactions energy: -504.187 where: short stacking energy: -194.253 Base-Backbone interact. energy: 0.456 local terms energy: -229.732934 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: -172.800 (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: 473 Temperature: 1.350000 Total energy: -875.342926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.342926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.942926 (E_RNA) where: Base-Base interactions energy: -492.536 where: short stacking energy: -188.401 Base-Backbone interact. energy: 2.338 local terms energy: -217.745473 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: -167.400 (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: 474 Temperature: 0.900000 Total energy: -1052.621162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.621162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.621162 (E_RNA) where: Base-Base interactions energy: -587.740 where: short stacking energy: -245.640 Base-Backbone interact. energy: -2.076 local terms energy: -282.804793 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1016.084788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.084788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.484788 (E_RNA) where: Base-Base interactions energy: -584.188 where: short stacking energy: -232.633 Base-Backbone interact. energy: 0.985 local terms energy: -258.281694 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: -174.600 (S_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: 474 Temperature: 1.000000 Total energy: -1012.396056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.396056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.996056 (E_RNA) where: Base-Base interactions energy: -586.104 where: short stacking energy: -245.189 Base-Backbone interact. energy: 2.520 local terms energy: -252.411726 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: -176.400 (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: 474 Temperature: 1.050000 Total energy: -988.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.851923 (E_RNA) where: Base-Base interactions energy: -561.866 where: short stacking energy: -231.939 Base-Backbone interact. energy: -0.192 local terms energy: -247.794315 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: -178.200 (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: 474 Temperature: 1.100000 Total energy: -974.690544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.690544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.490544 (E_RNA) where: Base-Base interactions energy: -547.964 where: short stacking energy: -221.388 Base-Backbone interact. energy: -1.769 local terms energy: -246.757560 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: -178.200 (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: 474 Temperature: 1.150000 Total energy: -955.088534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.088534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.088534 (E_RNA) where: Base-Base interactions energy: -542.877 where: short stacking energy: -223.643 Base-Backbone interact. energy: -0.307 local terms energy: -240.904114 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: -171.000 (S_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: 474 Temperature: 1.200000 Total energy: -953.344097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.344097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.544097 (E_RNA) where: Base-Base interactions energy: -553.973 where: short stacking energy: -220.159 Base-Backbone interact. energy: -0.804 local terms energy: -225.767249 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: -172.800 (S_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: 474 Temperature: 1.250000 Total energy: -918.315525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.315525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.915525 (E_RNA) where: Base-Base interactions energy: -524.279 where: short stacking energy: -217.839 Base-Backbone interact. energy: -0.308 local terms energy: -217.328144 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: -176.400 (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: 474 Temperature: 1.300000 Total energy: -908.631912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.631912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.631912 (E_RNA) where: Base-Base interactions energy: -523.298 where: short stacking energy: -213.543 Base-Backbone interact. energy: 4.797 local terms energy: -219.131131 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: -171.000 (S_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: -894.759045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.759045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.359045 (E_RNA) where: Base-Base interactions energy: -516.448 where: short stacking energy: -204.145 Base-Backbone interact. energy: -0.552 local terms energy: -201.358247 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: -176.400 (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: 475 Temperature: 0.900000 Total energy: -1042.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.485761 (E_RNA) where: Base-Base interactions energy: -605.250 where: short stacking energy: -260.658 Base-Backbone interact. energy: -0.146 local terms energy: -257.089260 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1022.454787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.454787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.454787 (E_RNA) where: Base-Base interactions energy: -582.141 where: short stacking energy: -248.820 Base-Backbone interact. energy: -1.041 local terms energy: -259.272441 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: -180.000 (S_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: 475 Temperature: 1.000000 Total energy: -992.853858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.853858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.853858 (E_RNA) where: Base-Base interactions energy: -559.992 where: short stacking energy: -226.953 Base-Backbone interact. energy: -2.279 local terms energy: -250.582905 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: -180.000 (S_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: 475 Temperature: 1.050000 Total energy: -979.537352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.537352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.937352 (E_RNA) where: Base-Base interactions energy: -561.517 where: short stacking energy: -235.180 Base-Backbone interact. energy: 3.490 local terms energy: -246.910917 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: -174.600 (S_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: 475 Temperature: 1.100000 Total energy: -966.660281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.660281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.260281 (E_RNA) where: Base-Base interactions energy: -547.473 where: short stacking energy: -223.208 Base-Backbone interact. energy: 0.534 local terms energy: -243.321867 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: -176.400 (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: 475 Temperature: 1.150000 Total energy: -972.231104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.231104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.031104 (E_RNA) where: Base-Base interactions energy: -541.944 where: short stacking energy: -215.121 Base-Backbone interact. energy: -0.706 local terms energy: -251.380973 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -60.198 Dist. restrs. and SS energy: -178.200 (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: 475 Temperature: 1.200000 Total energy: -948.228477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.228477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.228477 (E_RNA) where: Base-Base interactions energy: -543.442 where: short stacking energy: -224.023 Base-Backbone interact. energy: 0.613 local terms energy: -234.400011 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -908.593642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.593642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.393642 (E_RNA) where: Base-Base interactions energy: -523.206 where: short stacking energy: -220.119 Base-Backbone interact. energy: -0.319 local terms energy: -206.868871 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -178.200 (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: 475 Temperature: 1.300000 Total energy: -900.122686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.122686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.722686 (E_RNA) where: Base-Base interactions energy: -505.637 where: short stacking energy: -200.113 Base-Backbone interact. energy: -0.070 local terms energy: -218.015314 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: -176.400 (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: 475 Temperature: 1.350000 Total energy: -870.793891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.793891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.793891 (E_RNA) where: Base-Base interactions energy: -499.954 where: short stacking energy: -199.871 Base-Backbone interact. energy: -1.482 local terms energy: -198.357836 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1032.369143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.369143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.369143 (E_RNA) where: Base-Base interactions energy: -582.794 where: short stacking energy: -250.738 Base-Backbone interact. energy: -0.304 local terms energy: -269.271387 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 0.950000 Total energy: -1025.664565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.664565 (E_RNA) where: Base-Base interactions energy: -591.329 where: short stacking energy: -249.829 Base-Backbone interact. energy: -0.995 local terms energy: -253.340081 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 1.000000 Total energy: -1002.786517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.786517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.786517 (E_RNA) where: Base-Base interactions energy: -571.682 where: short stacking energy: -245.709 Base-Backbone interact. energy: -0.638 local terms energy: -250.466902 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 1.050000 Total energy: -992.538890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.538890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.538890 (E_RNA) where: Base-Base interactions energy: -570.844 where: short stacking energy: -242.569 Base-Backbone interact. energy: 1.342 local terms energy: -243.037775 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: -180.000 (S_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: 476 Temperature: 1.100000 Total energy: -975.891684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.891684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.491684 (E_RNA) where: Base-Base interactions energy: -550.312 where: short stacking energy: -229.260 Base-Backbone interact. energy: -0.361 local terms energy: -248.818881 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: -176.400 (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: 476 Temperature: 1.150000 Total energy: -970.495483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.495483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.295483 (E_RNA) where: Base-Base interactions energy: -567.509 where: short stacking energy: -225.293 Base-Backbone interact. energy: 0.421 local terms energy: -225.207712 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: -178.200 (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: 476 Temperature: 1.200000 Total energy: -926.841048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.841048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.441048 (E_RNA) where: Base-Base interactions energy: -527.107 where: short stacking energy: -213.910 Base-Backbone interact. energy: -0.621 local terms energy: -222.712974 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: -176.400 (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: 476 Temperature: 1.250000 Total energy: -920.902378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.902378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.502378 (E_RNA) where: Base-Base interactions energy: -509.896 where: short stacking energy: -211.290 Base-Backbone interact. energy: -0.041 local terms energy: -234.565246 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -176.400 (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: 476 Temperature: 1.300000 Total energy: -896.947023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.947023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.747023 (E_RNA) where: Base-Base interactions energy: -509.850 where: short stacking energy: -193.038 Base-Backbone interact. energy: 0.994 local terms energy: -209.891208 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: -178.200 (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: 476 Temperature: 1.350000 Total energy: -879.251530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.251530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.051530 (E_RNA) where: Base-Base interactions energy: -486.708 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.409 local terms energy: -213.934464 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -178.200 (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: 477 Temperature: 0.900000 Total energy: -1031.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.745464 (E_RNA) where: Base-Base interactions energy: -577.523 where: short stacking energy: -245.173 Base-Backbone interact. energy: -0.696 local terms energy: -276.526831 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: -176.400 (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: 477 Temperature: 0.950000 Total energy: -1029.926063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.926063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.726063 (E_RNA) where: Base-Base interactions energy: -596.768 where: short stacking energy: -241.219 Base-Backbone interact. energy: -1.477 local terms energy: -253.481166 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -178.200 (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: 477 Temperature: 1.000000 Total energy: -1013.712508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.712508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.512508 (E_RNA) where: Base-Base interactions energy: -570.825 where: short stacking energy: -238.165 Base-Backbone interact. energy: -0.263 local terms energy: -264.424708 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: -178.200 (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: 477 Temperature: 1.050000 Total energy: -986.992019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.992019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.192019 (E_RNA) where: Base-Base interactions energy: -559.888 where: short stacking energy: -242.659 Base-Backbone interact. energy: -0.811 local terms energy: -253.493242 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: -172.800 (S_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: 477 Temperature: 1.100000 Total energy: -951.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.739775 (E_RNA) where: Base-Base interactions energy: -533.410 where: short stacking energy: -205.441 Base-Backbone interact. energy: -0.192 local terms energy: -240.137509 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: -178.200 (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: 477 Temperature: 1.150000 Total energy: -960.028754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.028754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828754 (E_RNA) where: Base-Base interactions energy: -548.486 where: short stacking energy: -224.559 Base-Backbone interact. energy: -2.517 local terms energy: -230.825816 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: -178.200 (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: 477 Temperature: 1.200000 Total energy: -958.009806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.009806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.209806 (E_RNA) where: Base-Base interactions energy: -535.959 where: short stacking energy: -219.403 Base-Backbone interact. energy: -0.002 local terms energy: -249.248089 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: -172.800 (S_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: 477 Temperature: 1.250000 Total energy: -939.024586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.024586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.824586 (E_RNA) where: Base-Base interactions energy: -524.083 where: short stacking energy: -208.185 Base-Backbone interact. energy: -0.052 local terms energy: -236.689264 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -178.200 (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: 477 Temperature: 1.300000 Total energy: -915.554419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.554419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.354419 (E_RNA) where: Base-Base interactions energy: -538.015 where: short stacking energy: -215.726 Base-Backbone interact. energy: 1.543 local terms energy: -209.882313 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: -169.200 (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: 477 Temperature: 1.350000 Total energy: -877.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.583759 (E_RNA) where: Base-Base interactions energy: -507.260 where: short stacking energy: -199.633 Base-Backbone interact. energy: 5.301 local terms energy: -202.624814 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: -172.800 (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: 478 Temperature: 0.900000 Total energy: -1052.434803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.434803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.434803 (E_RNA) where: Base-Base interactions energy: -610.996 where: short stacking energy: -232.737 Base-Backbone interact. energy: -2.819 local terms energy: -258.619293 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1019.057734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.057734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.057734 (E_RNA) where: Base-Base interactions energy: -575.076 where: short stacking energy: -249.202 Base-Backbone interact. energy: -2.431 local terms energy: -261.551358 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: -180.000 (S_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: 478 Temperature: 1.000000 Total energy: -998.414794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.414794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.414794 (E_RNA) where: Base-Base interactions energy: -576.905 where: short stacking energy: -230.215 Base-Backbone interact. energy: -0.862 local terms energy: -240.647513 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -982.643015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.643015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.443015 (E_RNA) where: Base-Base interactions energy: -562.500 where: short stacking energy: -232.622 Base-Backbone interact. energy: -0.690 local terms energy: -241.253643 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: -178.200 (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: 478 Temperature: 1.100000 Total energy: -976.929819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.929819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.729819 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.838 local terms energy: -238.957857 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: -178.200 (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: 478 Temperature: 1.150000 Total energy: -961.411475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.411475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.411475 (E_RNA) where: Base-Base interactions energy: -553.936 where: short stacking energy: -246.349 Base-Backbone interact. energy: -2.958 local terms energy: -224.517213 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -180.000 (S_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: 478 Temperature: 1.200000 Total energy: -937.930843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.930843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.930843 (E_RNA) where: Base-Base interactions energy: -526.998 where: short stacking energy: -207.643 Base-Backbone interact. energy: -1.141 local terms energy: -229.791643 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: -180.000 (S_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: 478 Temperature: 1.250000 Total energy: -907.913277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.913277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.513277 (E_RNA) where: Base-Base interactions energy: -519.861 where: short stacking energy: -210.022 Base-Backbone interact. energy: -0.750 local terms energy: -210.902062 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: -176.400 (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: 478 Temperature: 1.300000 Total energy: -895.511201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.511201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.911201 (E_RNA) where: Base-Base interactions energy: -507.858 where: short stacking energy: -194.355 Base-Backbone interact. energy: -0.654 local terms energy: -221.399422 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: -165.600 (S_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: 478 Temperature: 1.350000 Total energy: -854.694821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.694821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.494821 (E_RNA) where: Base-Base interactions energy: -485.334 where: short stacking energy: -186.804 Base-Backbone interact. energy: -0.970 local terms energy: -190.190730 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: -178.200 (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: 479 Temperature: 0.900000 Total energy: -1040.272296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.272296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.072296 (E_RNA) where: Base-Base interactions energy: -595.590 where: short stacking energy: -257.414 Base-Backbone interact. energy: -0.536 local terms energy: -265.945821 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: -178.200 (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: 479 Temperature: 0.950000 Total energy: -1008.184631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.184631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.784631 (E_RNA) where: Base-Base interactions energy: -576.747 where: short stacking energy: -234.694 Base-Backbone interact. energy: -2.416 local terms energy: -252.621419 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -176.400 (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: 479 Temperature: 1.000000 Total energy: -1012.439003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.439003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.039003 (E_RNA) where: Base-Base interactions energy: -585.715 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.372 local terms energy: -248.952391 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: -176.400 (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: 479 Temperature: 1.050000 Total energy: -989.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.385128 (E_RNA) where: Base-Base interactions energy: -575.460 where: short stacking energy: -236.529 Base-Backbone interact. energy: -1.387 local terms energy: -234.538085 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: -178.200 (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: 479 Temperature: 1.100000 Total energy: -988.696889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.696889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.496889 (E_RNA) where: Base-Base interactions energy: -555.985 where: short stacking energy: -243.342 Base-Backbone interact. energy: -1.389 local terms energy: -253.122955 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: -178.200 (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: 479 Temperature: 1.150000 Total energy: -948.715396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.715396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.515396 (E_RNA) where: Base-Base interactions energy: -553.942 where: short stacking energy: -241.356 Base-Backbone interact. energy: -1.753 local terms energy: -214.819668 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: -178.200 (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: 479 Temperature: 1.200000 Total energy: -924.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.686208 (E_RNA) where: Base-Base interactions energy: -534.073 where: short stacking energy: -213.508 Base-Backbone interact. energy: 1.101 local terms energy: -213.714310 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: -178.200 (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: 479 Temperature: 1.250000 Total energy: -925.165530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.165530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.165530 (E_RNA) where: Base-Base interactions energy: -533.774 where: short stacking energy: -211.508 Base-Backbone interact. energy: 1.936 local terms energy: -213.327879 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: -180.000 (S_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: 479 Temperature: 1.300000 Total energy: -888.755584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.755584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.755584 (E_RNA) where: Base-Base interactions energy: -524.546 where: short stacking energy: -207.968 Base-Backbone interact. energy: -0.375 local terms energy: -201.833723 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: -162.000 (S_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: 479 Temperature: 1.350000 Total energy: -860.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.220187 (E_RNA) where: Base-Base interactions energy: -478.919 where: short stacking energy: -188.203 Base-Backbone interact. energy: -1.292 local terms energy: -206.009460 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: -174.600 (S_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: 480 Temperature: 0.900000 Total energy: -1059.251774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.251774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.051774 (E_RNA) where: Base-Base interactions energy: -609.038 where: short stacking energy: -264.237 Base-Backbone interact. energy: -1.066 local terms energy: -270.947237 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: -178.200 (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: 480 Temperature: 0.950000 Total energy: -1027.986918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.986918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.786918 (E_RNA) where: Base-Base interactions energy: -596.747 where: short stacking energy: -244.627 Base-Backbone interact. energy: -0.334 local terms energy: -252.706349 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: -178.200 (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: 480 Temperature: 1.000000 Total energy: -1025.042721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.042721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.042721 (E_RNA) where: Base-Base interactions energy: -583.893 where: short stacking energy: -245.336 Base-Backbone interact. energy: -1.472 local terms energy: -259.678630 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: -180.000 (S_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: 480 Temperature: 1.050000 Total energy: -1007.611524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.611524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.211524 (E_RNA) where: Base-Base interactions energy: -582.571 where: short stacking energy: -241.467 Base-Backbone interact. energy: -2.800 local terms energy: -245.841409 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: -176.400 (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: 480 Temperature: 1.100000 Total energy: -978.010102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.010102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.810102 (E_RNA) where: Base-Base interactions energy: -556.789 where: short stacking energy: -221.490 Base-Backbone interact. energy: 0.144 local terms energy: -243.165644 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: -178.200 (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: 480 Temperature: 1.150000 Total energy: -940.235438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.235438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.835438 (E_RNA) where: Base-Base interactions energy: -533.367 where: short stacking energy: -215.551 Base-Backbone interact. energy: 1.646 local terms energy: -232.114478 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: -176.400 (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: 480 Temperature: 1.200000 Total energy: -932.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.514278 (E_RNA) where: Base-Base interactions energy: -522.957 where: short stacking energy: -217.910 Base-Backbone interact. energy: 0.665 local terms energy: -235.222482 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -931.311228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.311228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.911228 (E_RNA) where: Base-Base interactions energy: -524.924 where: short stacking energy: -197.323 Base-Backbone interact. energy: -1.769 local terms energy: -228.217447 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: -176.400 (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: 480 Temperature: 1.300000 Total energy: -895.138794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.138794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.538794 (E_RNA) where: Base-Base interactions energy: -485.380 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.436 local terms energy: -234.723105 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: -174.600 (S_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: 480 Temperature: 1.350000 Total energy: -890.340964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.340964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.140964 (E_RNA) where: Base-Base interactions energy: -496.561 where: short stacking energy: -193.661 Base-Backbone interact. energy: 0.634 local terms energy: -216.214475 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: -178.200 (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: 481 Temperature: 0.900000 Total energy: -1050.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.220058 (E_RNA) where: Base-Base interactions energy: -588.029 where: short stacking energy: -243.613 Base-Backbone interact. energy: -0.725 local terms energy: -281.465796 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -180.000 (S_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: 481 Temperature: 0.950000 Total energy: -1019.100463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.100463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.900463 (E_RNA) where: Base-Base interactions energy: -576.421 where: short stacking energy: -241.591 Base-Backbone interact. energy: -0.633 local terms energy: -263.845694 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: -178.200 (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: 481 Temperature: 1.000000 Total energy: -999.459153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.459153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.259153 (E_RNA) where: Base-Base interactions energy: -575.008 where: short stacking energy: -238.268 Base-Backbone interact. energy: -1.024 local terms energy: -245.227648 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: -178.200 (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: 481 Temperature: 1.050000 Total energy: -999.580237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.580237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.780237 (E_RNA) where: Base-Base interactions energy: -564.482 where: short stacking energy: -230.820 Base-Backbone interact. energy: -2.281 local terms energy: -260.016966 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -977.639066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.639066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.639066 (E_RNA) where: Base-Base interactions energy: -558.867 where: short stacking energy: -222.791 Base-Backbone interact. energy: -1.339 local terms energy: -237.434022 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -967.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.652672 (E_RNA) where: Base-Base interactions energy: -558.298 where: short stacking energy: -219.088 Base-Backbone interact. energy: -0.173 local terms energy: -231.181108 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: -178.200 (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: 481 Temperature: 1.200000 Total energy: -936.941893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.941893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.541893 (E_RNA) where: Base-Base interactions energy: -533.253 where: short stacking energy: -236.723 Base-Backbone interact. energy: -0.397 local terms energy: -226.892709 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: -176.400 (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: 481 Temperature: 1.250000 Total energy: -917.555319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.555319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.555319 (E_RNA) where: Base-Base interactions energy: -507.466 where: short stacking energy: -200.993 Base-Backbone interact. energy: -1.183 local terms energy: -228.906550 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: -180.000 (S_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: 481 Temperature: 1.300000 Total energy: -903.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.183820 (E_RNA) where: Base-Base interactions energy: -514.921 where: short stacking energy: -207.728 Base-Backbone interact. energy: -1.025 local terms energy: -215.237942 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: -172.800 (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: 481 Temperature: 1.350000 Total energy: -867.719083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.719083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.919083 (E_RNA) where: Base-Base interactions energy: -486.375 where: short stacking energy: -185.665 Base-Backbone interact. energy: -0.287 local terms energy: -208.256807 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: -172.800 (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: 482 Temperature: 0.900000 Total energy: -1051.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.398647 (E_RNA) where: Base-Base interactions energy: -603.490 where: short stacking energy: -256.188 Base-Backbone interact. energy: 0.424 local terms energy: -268.332386 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -71.162 Dist. restrs. and SS energy: -180.000 (S_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: 482 Temperature: 0.950000 Total energy: -1048.315506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.315506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.315506 (E_RNA) where: Base-Base interactions energy: -598.029 where: short stacking energy: -249.832 Base-Backbone interact. energy: -0.937 local terms energy: -269.349755 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1006.414232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.414232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.214232 (E_RNA) where: Base-Base interactions energy: -572.948 where: short stacking energy: -233.390 Base-Backbone interact. energy: -2.197 local terms energy: -253.068550 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: -178.200 (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: 482 Temperature: 1.050000 Total energy: -994.393164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.393164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.193164 (E_RNA) where: Base-Base interactions energy: -576.109 where: short stacking energy: -239.895 Base-Backbone interact. energy: -0.353 local terms energy: -239.731880 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: -178.200 (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: 482 Temperature: 1.100000 Total energy: -968.215271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.015271 (E_RNA) where: Base-Base interactions energy: -552.015 where: short stacking energy: -230.006 Base-Backbone interact. energy: -0.464 local terms energy: -237.535925 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: -178.200 (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: 482 Temperature: 1.150000 Total energy: -943.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.632548 (E_RNA) where: Base-Base interactions energy: -532.107 where: short stacking energy: -214.580 Base-Backbone interact. energy: -1.203 local terms energy: -233.322039 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: -176.400 (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: 482 Temperature: 1.200000 Total energy: -939.269998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.269998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.069998 (E_RNA) where: Base-Base interactions energy: -531.118 where: short stacking energy: -220.224 Base-Backbone interact. energy: -0.842 local terms energy: -229.109175 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: -178.200 (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: 482 Temperature: 1.250000 Total energy: -939.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.517327 (E_RNA) where: Base-Base interactions energy: -525.318 where: short stacking energy: -222.990 Base-Backbone interact. energy: -0.470 local terms energy: -238.729766 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: -174.600 (S_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: 482 Temperature: 1.300000 Total energy: -911.145544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.145544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.945544 (E_RNA) where: Base-Base interactions energy: -512.700 where: short stacking energy: -201.963 Base-Backbone interact. energy: -0.559 local terms energy: -219.685738 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: -178.200 (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: 482 Temperature: 1.350000 Total energy: -909.858930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.858930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.458930 (E_RNA) where: Base-Base interactions energy: -507.774 where: short stacking energy: -206.473 Base-Backbone interact. energy: 3.523 local terms energy: -229.207681 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: -176.400 (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: 483 Temperature: 0.900000 Total energy: -1047.741100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.741100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.541100 (E_RNA) where: Base-Base interactions energy: -602.557 where: short stacking energy: -251.410 Base-Backbone interact. energy: 0.904 local terms energy: -267.888038 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -78.340 Dist. restrs. and SS energy: -178.200 (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: 483 Temperature: 0.950000 Total energy: -1023.562886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.562886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.562886 (E_RNA) where: Base-Base interactions energy: -585.575 where: short stacking energy: -239.920 Base-Backbone interact. energy: -1.759 local terms energy: -256.228359 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: -180.000 (S_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: 483 Temperature: 1.000000 Total energy: -1023.575755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.575755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.375755 (E_RNA) where: Base-Base interactions energy: -571.788 where: short stacking energy: -249.977 Base-Backbone interact. energy: -1.799 local terms energy: -271.788380 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: -178.200 (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: 483 Temperature: 1.050000 Total energy: -987.728679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.728679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.728679 (E_RNA) where: Base-Base interactions energy: -570.226 where: short stacking energy: -245.011 Base-Backbone interact. energy: -2.828 local terms energy: -234.674716 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -953.754187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.754187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.754187 (E_RNA) where: Base-Base interactions energy: -524.201 where: short stacking energy: -204.416 Base-Backbone interact. energy: -0.556 local terms energy: -248.997781 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: -180.000 (S_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: 483 Temperature: 1.150000 Total energy: -946.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.055502 (E_RNA) where: Base-Base interactions energy: -532.790 where: short stacking energy: -219.428 Base-Backbone interact. energy: 2.495 local terms energy: -239.760592 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: -176.400 (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: 483 Temperature: 1.200000 Total energy: -954.482782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.482782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.082782 (E_RNA) where: Base-Base interactions energy: -553.596 where: short stacking energy: -228.372 Base-Backbone interact. energy: -1.219 local terms energy: -223.267553 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: -176.400 (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: 483 Temperature: 1.250000 Total energy: -920.938069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.538069 (E_RNA) where: Base-Base interactions energy: -529.990 where: short stacking energy: -227.342 Base-Backbone interact. energy: 0.515 local terms energy: -215.063334 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: -176.400 (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: 483 Temperature: 1.300000 Total energy: -885.746309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.746309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.546309 (E_RNA) where: Base-Base interactions energy: -506.534 where: short stacking energy: -211.213 Base-Backbone interact. energy: 1.368 local terms energy: -202.381025 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: -178.200 (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: 483 Temperature: 1.350000 Total energy: -885.923799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.923799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.323799 (E_RNA) where: Base-Base interactions energy: -498.554 where: short stacking energy: -198.226 Base-Backbone interact. energy: 0.493 local terms energy: -213.262940 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1043.933469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.933469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.733469 (E_RNA) where: Base-Base interactions energy: -590.881 where: short stacking energy: -245.452 Base-Backbone interact. energy: -2.368 local terms energy: -272.483684 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: -178.200 (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: 484 Temperature: 0.950000 Total energy: -1027.375829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.375829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.175829 (E_RNA) where: Base-Base interactions energy: -588.604 where: short stacking energy: -243.853 Base-Backbone interact. energy: -0.725 local terms energy: -259.846257 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: -178.200 (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: 484 Temperature: 1.000000 Total energy: -1019.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.922071 (E_RNA) where: Base-Base interactions energy: -569.384 where: short stacking energy: -246.376 Base-Backbone interact. energy: -0.447 local terms energy: -273.091118 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: -176.400 (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: 484 Temperature: 1.050000 Total energy: -1011.692891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.692891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.492891 (E_RNA) where: Base-Base interactions energy: -586.737 where: short stacking energy: -236.082 Base-Backbone interact. energy: -1.933 local terms energy: -244.823066 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -178.200 (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: 484 Temperature: 1.100000 Total energy: -969.006371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.006371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.406371 (E_RNA) where: Base-Base interactions energy: -564.076 where: short stacking energy: -229.208 Base-Backbone interact. energy: -2.419 local terms energy: -227.911416 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -959.697254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.697254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.097254 (E_RNA) where: Base-Base interactions energy: -530.345 where: short stacking energy: -211.987 Base-Backbone interact. energy: -2.508 local terms energy: -252.244321 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: -174.600 (S_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: 484 Temperature: 1.200000 Total energy: -949.652410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.652410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.252410 (E_RNA) where: Base-Base interactions energy: -543.181 where: short stacking energy: -220.683 Base-Backbone interact. energy: -0.823 local terms energy: -229.248992 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: -176.400 (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: 484 Temperature: 1.250000 Total energy: -910.195994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.195994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.195994 (E_RNA) where: Base-Base interactions energy: -528.683 where: short stacking energy: -213.600 Base-Backbone interact. energy: 0.850 local terms energy: -202.362621 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: -180.000 (S_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: 484 Temperature: 1.300000 Total energy: -901.385853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.385853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785853 (E_RNA) where: Base-Base interactions energy: -508.160 where: short stacking energy: -198.663 Base-Backbone interact. energy: -0.934 local terms energy: -226.691477 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: -165.600 (S_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: -883.854452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.854452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.054452 (E_RNA) where: Base-Base interactions energy: -501.548 where: short stacking energy: -190.717 Base-Backbone interact. energy: 1.301 local terms energy: -210.807654 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -172.800 (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: 485 Temperature: 0.900000 Total energy: -1049.069585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.069585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.869585 (E_RNA) where: Base-Base interactions energy: -596.077 where: short stacking energy: -254.639 Base-Backbone interact. energy: -1.203 local terms energy: -282.589983 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: -169.200 (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: 485 Temperature: 0.950000 Total energy: -1033.660412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.660412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.660412 (E_RNA) where: Base-Base interactions energy: -583.306 where: short stacking energy: -252.397 Base-Backbone interact. energy: -0.572 local terms energy: -269.783083 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: -180.000 (S_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: 485 Temperature: 1.000000 Total energy: -996.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.827924 (E_RNA) where: Base-Base interactions energy: -563.731 where: short stacking energy: -229.998 Base-Backbone interact. energy: -1.018 local terms energy: -253.079197 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: -178.200 (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: 485 Temperature: 1.050000 Total energy: -986.603364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.603364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.203364 (E_RNA) where: Base-Base interactions energy: -552.675 where: short stacking energy: -222.686 Base-Backbone interact. energy: -1.100 local terms energy: -256.428781 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: -176.400 (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: 485 Temperature: 1.100000 Total energy: -966.154525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.154525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.754525 (E_RNA) where: Base-Base interactions energy: -557.753 where: short stacking energy: -226.798 Base-Backbone interact. energy: -0.170 local terms energy: -231.831737 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: -176.400 (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: 485 Temperature: 1.150000 Total energy: -955.111124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.111124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.711124 (E_RNA) where: Base-Base interactions energy: -562.652 where: short stacking energy: -224.944 Base-Backbone interact. energy: -0.923 local terms energy: -215.135670 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: -176.400 (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: 485 Temperature: 1.200000 Total energy: -951.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.793916 (E_RNA) where: Base-Base interactions energy: -538.014 where: short stacking energy: -232.173 Base-Backbone interact. energy: -0.368 local terms energy: -236.411898 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: -176.400 (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: 485 Temperature: 1.250000 Total energy: -915.258673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.258673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.058673 (E_RNA) where: Base-Base interactions energy: -530.108 where: short stacking energy: -210.015 Base-Backbone interact. energy: -0.609 local terms energy: -206.341987 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -61.237 Dist. restrs. and SS energy: -178.200 (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: 485 Temperature: 1.300000 Total energy: -890.459531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.459531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.259531 (E_RNA) where: Base-Base interactions energy: -510.896 where: short stacking energy: -197.966 Base-Backbone interact. energy: 0.607 local terms energy: -201.970115 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: -178.200 (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: 485 Temperature: 1.350000 Total energy: -900.246037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.246037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.646037 (E_RNA) where: Base-Base interactions energy: -516.829 where: short stacking energy: -207.739 Base-Backbone interact. energy: -0.979 local terms energy: -207.837627 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1044.615068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.615068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.615068 (E_RNA) where: Base-Base interactions energy: -589.709 where: short stacking energy: -245.907 Base-Backbone interact. energy: -1.258 local terms energy: -273.648298 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -74.446 Dist. restrs. and SS energy: -180.000 (S_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: 486 Temperature: 0.950000 Total energy: -1034.252918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.052918 (E_RNA) where: Base-Base interactions energy: -591.975 where: short stacking energy: -253.350 Base-Backbone interact. energy: -1.633 local terms energy: -262.444999 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -70.441 Dist. restrs. and SS energy: -178.200 (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: 486 Temperature: 1.000000 Total energy: -1014.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.042276 (E_RNA) where: Base-Base interactions energy: -577.461 where: short stacking energy: -237.148 Base-Backbone interact. energy: -0.087 local terms energy: -258.494174 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: -178.200 (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: 486 Temperature: 1.050000 Total energy: -998.290543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.290543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.890543 (E_RNA) where: Base-Base interactions energy: -582.919 where: short stacking energy: -231.776 Base-Backbone interact. energy: -1.466 local terms energy: -237.505043 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: -176.400 (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: 486 Temperature: 1.100000 Total energy: -992.497586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.497586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.497586 (E_RNA) where: Base-Base interactions energy: -561.090 where: short stacking energy: -243.854 Base-Backbone interact. energy: 5.097 local terms energy: -256.505089 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -948.511964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.511964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.111964 (E_RNA) where: Base-Base interactions energy: -535.310 where: short stacking energy: -208.635 Base-Backbone interact. energy: -3.143 local terms energy: -233.658828 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: -176.400 (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: 486 Temperature: 1.200000 Total energy: -934.609363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.609363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.609363 (E_RNA) where: Base-Base interactions energy: -530.592 where: short stacking energy: -206.106 Base-Backbone interact. energy: -0.897 local terms energy: -223.120390 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: -180.000 (S_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: 486 Temperature: 1.250000 Total energy: -919.775401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.775401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.175401 (E_RNA) where: Base-Base interactions energy: -515.195 where: short stacking energy: -213.603 Base-Backbone interact. energy: -0.283 local terms energy: -229.697467 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: -174.600 (S_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: 486 Temperature: 1.300000 Total energy: -892.035246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.035246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.035246 (E_RNA) where: Base-Base interactions energy: -488.175 where: short stacking energy: -189.529 Base-Backbone interact. energy: -0.062 local terms energy: -232.798341 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: -171.000 (S_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: 486 Temperature: 1.350000 Total energy: -875.164676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.164676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.364676 (E_RNA) where: Base-Base interactions energy: -492.850 where: short stacking energy: -193.949 Base-Backbone interact. energy: -1.118 local terms energy: -208.397313 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: -172.800 (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: 487 Temperature: 0.900000 Total energy: -1049.099354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.099354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.699354 (E_RNA) where: Base-Base interactions energy: -600.199 where: short stacking energy: -252.778 Base-Backbone interact. energy: -0.993 local terms energy: -271.506923 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: -176.400 (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: 487 Temperature: 0.950000 Total energy: -1030.228856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.228856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.828856 (E_RNA) where: Base-Base interactions energy: -589.628 where: short stacking energy: -242.980 Base-Backbone interact. energy: -0.495 local terms energy: -263.706337 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: -176.400 (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: 487 Temperature: 1.000000 Total energy: -995.776532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.776532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.576532 (E_RNA) where: Base-Base interactions energy: -572.809 where: short stacking energy: -238.387 Base-Backbone interact. energy: -0.383 local terms energy: -244.384666 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: -178.200 (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: 487 Temperature: 1.050000 Total energy: -1008.726639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.726639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.526639 (E_RNA) where: Base-Base interactions energy: -588.493 where: short stacking energy: -247.320 Base-Backbone interact. energy: 0.823 local terms energy: -242.856970 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: -178.200 (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: 487 Temperature: 1.100000 Total energy: -993.135139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.135139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.735139 (E_RNA) where: Base-Base interactions energy: -578.065 where: short stacking energy: -241.942 Base-Backbone interact. energy: -2.450 local terms energy: -236.220325 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: -176.400 (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: 487 Temperature: 1.150000 Total energy: -949.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.458732 (E_RNA) where: Base-Base interactions energy: -551.775 where: short stacking energy: -229.795 Base-Backbone interact. energy: -0.174 local terms energy: -226.509329 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: -171.000 (S_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: -930.785744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.785744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.385744 (E_RNA) where: Base-Base interactions energy: -523.430 where: short stacking energy: -209.264 Base-Backbone interact. energy: -1.688 local terms energy: -229.267588 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: -176.400 (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: 487 Temperature: 1.250000 Total energy: -937.602496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.602496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.202496 (E_RNA) where: Base-Base interactions energy: -538.853 where: short stacking energy: -213.519 Base-Backbone interact. energy: -1.256 local terms energy: -230.094362 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: -167.400 (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: 487 Temperature: 1.300000 Total energy: -914.382391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.382391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.182391 (E_RNA) where: Base-Base interactions energy: -520.990 where: short stacking energy: -213.381 Base-Backbone interact. energy: 3.589 local terms energy: -218.780575 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: -178.200 (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: 487 Temperature: 1.350000 Total energy: -901.395049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.395049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.995049 (E_RNA) where: Base-Base interactions energy: -510.093 where: short stacking energy: -195.857 Base-Backbone interact. energy: 0.754 local terms energy: -215.656082 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: -176.400 (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: 488 Temperature: 0.900000 Total energy: -1033.885912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.885912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.485912 (E_RNA) where: Base-Base interactions energy: -574.584 where: short stacking energy: -247.262 Base-Backbone interact. energy: -2.396 local terms energy: -280.505902 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1042.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.682393 (E_RNA) where: Base-Base interactions energy: -587.276 where: short stacking energy: -245.412 Base-Backbone interact. energy: -0.822 local terms energy: -274.584992 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1001.667434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.667434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.467434 (E_RNA) where: Base-Base interactions energy: -564.683 where: short stacking energy: -231.634 Base-Backbone interact. energy: -2.094 local terms energy: -256.690538 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: -178.200 (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: -995.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.112258 (E_RNA) where: Base-Base interactions energy: -576.500 where: short stacking energy: -243.612 Base-Backbone interact. energy: -2.119 local terms energy: -240.493765 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: -176.400 (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: 488 Temperature: 1.100000 Total energy: -956.543400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.543400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.143400 (E_RNA) where: Base-Base interactions energy: -542.444 where: short stacking energy: -228.529 Base-Backbone interact. energy: -2.351 local terms energy: -235.348438 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -176.400 (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: -947.274001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.274001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.074001 (E_RNA) where: Base-Base interactions energy: -538.630 where: short stacking energy: -228.152 Base-Backbone interact. energy: -0.219 local terms energy: -230.224258 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: -178.200 (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: 488 Temperature: 1.200000 Total energy: -923.314154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.314154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.514154 (E_RNA) where: Base-Base interactions energy: -525.401 where: short stacking energy: -210.525 Base-Backbone interact. energy: -2.015 local terms energy: -223.097908 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -921.234863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.234863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.634863 (E_RNA) where: Base-Base interactions energy: -529.508 where: short stacking energy: -200.679 Base-Backbone interact. energy: -0.300 local terms energy: -216.826905 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: -174.600 (S_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: 488 Temperature: 1.300000 Total energy: -898.926154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.926154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.126154 (E_RNA) where: Base-Base interactions energy: -507.649 where: short stacking energy: -201.610 Base-Backbone interact. energy: 1.103 local terms energy: -219.580678 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: -172.800 (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: 488 Temperature: 1.350000 Total energy: -870.548509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.548509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.348509 (E_RNA) where: Base-Base interactions energy: -502.960 where: short stacking energy: -190.712 Base-Backbone interact. energy: 1.948 local terms energy: -191.336826 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: -178.200 (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: 489 Temperature: 0.900000 Total energy: -1041.827083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.827083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.027083 (E_RNA) where: Base-Base interactions energy: -597.308 where: short stacking energy: -256.226 Base-Backbone interact. energy: -1.994 local terms energy: -269.725125 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: -172.800 (S_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: -1018.803949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.803949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.803949 (E_RNA) where: Base-Base interactions energy: -581.436 where: short stacking energy: -244.791 Base-Backbone interact. energy: -2.319 local terms energy: -255.048228 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1006.854014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.854014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.254014 (E_RNA) where: Base-Base interactions energy: -567.260 where: short stacking energy: -243.383 Base-Backbone interact. energy: -0.023 local terms energy: -264.970329 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -978.647142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.647142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.047142 (E_RNA) where: Base-Base interactions energy: -570.388 where: short stacking energy: -246.366 Base-Backbone interact. energy: -1.472 local terms energy: -232.186841 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -973.724481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.724481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.524481 (E_RNA) where: Base-Base interactions energy: -548.360 where: short stacking energy: -228.668 Base-Backbone interact. energy: -0.918 local terms energy: -246.246265 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: -178.200 (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: 489 Temperature: 1.150000 Total energy: -984.283920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.283920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.883920 (E_RNA) where: Base-Base interactions energy: -566.227 where: short stacking energy: -217.418 Base-Backbone interact. energy: -0.907 local terms energy: -240.749487 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: -176.400 (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: 489 Temperature: 1.200000 Total energy: -934.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.230245 (E_RNA) where: Base-Base interactions energy: -523.474 where: short stacking energy: -220.926 Base-Backbone interact. energy: -1.850 local terms energy: -232.906198 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: -176.400 (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: 489 Temperature: 1.250000 Total energy: -909.280475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.280475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.680475 (E_RNA) where: Base-Base interactions energy: -505.361 where: short stacking energy: -196.438 Base-Backbone interact. energy: -2.460 local terms energy: -226.859485 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: -174.600 (S_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: 489 Temperature: 1.300000 Total energy: -915.775013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.775013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.775013 (E_RNA) where: Base-Base interactions energy: -517.100 where: short stacking energy: -217.177 Base-Backbone interact. energy: -0.568 local terms energy: -218.106719 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: -180.000 (S_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: 489 Temperature: 1.350000 Total energy: -857.989362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.989362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.989362 (E_RNA) where: Base-Base interactions energy: -500.517 where: short stacking energy: -190.257 Base-Backbone interact. energy: -0.548 local terms energy: -176.924081 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1039.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.311550 (E_RNA) where: Base-Base interactions energy: -595.325 where: short stacking energy: -244.322 Base-Backbone interact. energy: -0.588 local terms energy: -269.398071 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: -174.600 (S_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: 490 Temperature: 0.950000 Total energy: -1036.573274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.573274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.373274 (E_RNA) where: Base-Base interactions energy: -598.566 where: short stacking energy: -246.598 Base-Backbone interact. energy: -3.127 local terms energy: -256.680079 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: -178.200 (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: 490 Temperature: 1.000000 Total energy: -1014.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.909875 (E_RNA) where: Base-Base interactions energy: -575.280 where: short stacking energy: -233.420 Base-Backbone interact. energy: -0.558 local terms energy: -260.071292 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: -178.200 (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: 490 Temperature: 1.050000 Total energy: -1022.032472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.032472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.632472 (E_RNA) where: Base-Base interactions energy: -575.206 where: short stacking energy: -246.603 Base-Backbone interact. energy: -2.112 local terms energy: -268.314665 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -991.530104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.530104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.930104 (E_RNA) where: Base-Base interactions energy: -569.465 where: short stacking energy: -242.524 Base-Backbone interact. energy: -1.770 local terms energy: -245.695383 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -955.457532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.457532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.257532 (E_RNA) where: Base-Base interactions energy: -553.394 where: short stacking energy: -213.645 Base-Backbone interact. energy: -1.832 local terms energy: -222.031499 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: -178.200 (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: 490 Temperature: 1.200000 Total energy: -940.313364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.313364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.713364 (E_RNA) where: Base-Base interactions energy: -530.215 where: short stacking energy: -214.280 Base-Backbone interact. energy: -1.991 local terms energy: -233.507057 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -58.409 Dist. restrs. and SS energy: -174.600 (S_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: 490 Temperature: 1.250000 Total energy: -926.179710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.179710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.979710 (E_RNA) where: Base-Base interactions energy: -516.875 where: short stacking energy: -206.361 Base-Backbone interact. energy: -1.889 local terms energy: -229.215608 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: -178.200 (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: 490 Temperature: 1.300000 Total energy: -899.761172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.761172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.561172 (E_RNA) where: Base-Base interactions energy: -512.870 where: short stacking energy: -202.638 Base-Backbone interact. energy: 7.521 local terms energy: -216.211507 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: -178.200 (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: 490 Temperature: 1.350000 Total energy: -868.736056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.736056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.936056 (E_RNA) where: Base-Base interactions energy: -487.849 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.553 local terms energy: -207.534513 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: -172.800 (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: 491 Temperature: 0.900000 Total energy: -1042.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.668590 (E_RNA) where: Base-Base interactions energy: -604.765 where: short stacking energy: -253.763 Base-Backbone interact. energy: -1.973 local terms energy: -262.930220 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1018.646243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.646243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.446243 (E_RNA) where: Base-Base interactions energy: -578.794 where: short stacking energy: -246.549 Base-Backbone interact. energy: -2.015 local terms energy: -259.637336 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: -178.200 (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: 491 Temperature: 1.000000 Total energy: -1015.077500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.077500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.877500 (E_RNA) where: Base-Base interactions energy: -568.148 where: short stacking energy: -244.803 Base-Backbone interact. energy: -0.760 local terms energy: -267.969386 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: -178.200 (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: 491 Temperature: 1.050000 Total energy: -1004.128684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.128684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.728684 (E_RNA) where: Base-Base interactions energy: -579.184 where: short stacking energy: -236.255 Base-Backbone interact. energy: -1.097 local terms energy: -247.447854 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: -176.400 (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: 491 Temperature: 1.100000 Total energy: -987.372546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.372546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.572546 (E_RNA) where: Base-Base interactions energy: -572.693 where: short stacking energy: -231.776 Base-Backbone interact. energy: -1.408 local terms energy: -240.471660 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -960.797857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.797857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.197857 (E_RNA) where: Base-Base interactions energy: -572.591 where: short stacking energy: -237.250 Base-Backbone interact. energy: 3.989 local terms energy: -217.595960 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -947.671819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.671819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.071819 (E_RNA) where: Base-Base interactions energy: -542.324 where: short stacking energy: -232.342 Base-Backbone interact. energy: 0.373 local terms energy: -231.120263 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -174.600 (S_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: 491 Temperature: 1.250000 Total energy: -915.875519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.875519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.475519 (E_RNA) where: Base-Base interactions energy: -513.175 where: short stacking energy: -206.611 Base-Backbone interact. energy: 0.276 local terms energy: -226.576790 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: -176.400 (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: 491 Temperature: 1.300000 Total energy: -917.162113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.162113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.562113 (E_RNA) where: Base-Base interactions energy: -529.265 where: short stacking energy: -219.114 Base-Backbone interact. energy: -0.851 local terms energy: -212.446045 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: -174.600 (S_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: 491 Temperature: 1.350000 Total energy: -875.781645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.781645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.981645 (E_RNA) where: Base-Base interactions energy: -502.947 where: short stacking energy: -200.090 Base-Backbone interact. energy: -0.232 local terms energy: -199.802807 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -172.800 (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: 492 Temperature: 0.900000 Total energy: -1027.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.883166 (E_RNA) where: Base-Base interactions energy: -586.059 where: short stacking energy: -258.820 Base-Backbone interact. energy: -1.341 local terms energy: -260.482713 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -180.000 (S_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: 492 Temperature: 0.950000 Total energy: -1027.796224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.796224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.996224 (E_RNA) where: Base-Base interactions energy: -597.991 where: short stacking energy: -252.291 Base-Backbone interact. energy: -1.584 local terms energy: -255.421559 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1004.578945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.578945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.378945 (E_RNA) where: Base-Base interactions energy: -575.026 where: short stacking energy: -237.712 Base-Backbone interact. energy: 2.280 local terms energy: -253.633001 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -178.200 (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: 492 Temperature: 1.050000 Total energy: -1007.747542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.747542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.147542 (E_RNA) where: Base-Base interactions energy: -586.153 where: short stacking energy: -250.423 Base-Backbone interact. energy: -1.985 local terms energy: -245.008843 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. 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: -978.040078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.040078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.440078 (E_RNA) where: Base-Base interactions energy: -551.281 where: short stacking energy: -227.814 Base-Backbone interact. energy: -0.353 local terms energy: -251.806822 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -937.105664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.105664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.705664 (E_RNA) where: Base-Base interactions energy: -546.381 where: short stacking energy: -228.786 Base-Backbone interact. energy: 2.685 local terms energy: -217.009746 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: -176.400 (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: 492 Temperature: 1.200000 Total energy: -936.601965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.601965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.601965 (E_RNA) where: Base-Base interactions energy: -530.867 where: short stacking energy: -215.498 Base-Backbone interact. energy: 1.369 local terms energy: -227.104468 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: -180.000 (S_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: 492 Temperature: 1.250000 Total energy: -933.874858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.474858 (E_RNA) where: Base-Base interactions energy: -526.906 where: short stacking energy: -209.150 Base-Backbone interact. energy: -1.135 local terms energy: -229.433393 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: -176.400 (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: 492 Temperature: 1.300000 Total energy: -892.204005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.204005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.204005 (E_RNA) where: Base-Base interactions energy: -507.740 where: short stacking energy: -194.089 Base-Backbone interact. energy: -1.135 local terms energy: -212.328465 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: -171.000 (S_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: 492 Temperature: 1.350000 Total energy: -867.519507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.519507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.319507 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -186.258 Base-Backbone interact. energy: 0.031 local terms energy: -205.214318 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: -169.200 (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: 493 Temperature: 0.900000 Total energy: -1052.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.354925 (E_RNA) where: Base-Base interactions energy: -595.298 where: short stacking energy: -248.835 Base-Backbone interact. energy: -0.773 local terms energy: -278.284291 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -76.105 Dist. restrs. and SS energy: -178.200 (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: 493 Temperature: 0.950000 Total energy: -1024.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.487178 (E_RNA) where: Base-Base interactions energy: -595.163 where: short stacking energy: -260.112 Base-Backbone interact. energy: -1.562 local terms energy: -254.762681 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1011.608944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.608944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.408944 (E_RNA) where: Base-Base interactions energy: -578.330 where: short stacking energy: -241.551 Base-Backbone interact. energy: -0.930 local terms energy: -254.149051 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: -178.200 (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: 493 Temperature: 1.050000 Total energy: -998.600471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.600471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.400471 (E_RNA) where: Base-Base interactions energy: -558.804 where: short stacking energy: -231.460 Base-Backbone interact. energy: -1.715 local terms energy: -259.881422 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -72.114 Dist. restrs. and SS energy: -178.200 (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: 493 Temperature: 1.100000 Total energy: -979.070754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.070754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.070754 (E_RNA) where: Base-Base interactions energy: -541.389 where: short stacking energy: -240.366 Base-Backbone interact. energy: 0.464 local terms energy: -258.145592 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -959.013803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.013803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.813803 (E_RNA) where: Base-Base interactions energy: -546.220 where: short stacking energy: -223.441 Base-Backbone interact. energy: -0.461 local terms energy: -234.132391 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: -178.200 (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: 493 Temperature: 1.200000 Total energy: -928.192425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.192425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.592425 (E_RNA) where: Base-Base interactions energy: -524.556 where: short stacking energy: -217.285 Base-Backbone interact. energy: -0.710 local terms energy: -228.326870 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: -174.600 (S_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: 493 Temperature: 1.250000 Total energy: -903.012535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.812535 (E_RNA) where: Base-Base interactions energy: -514.954 where: short stacking energy: -220.253 Base-Backbone interact. energy: 0.607 local terms energy: -210.465195 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: -178.200 (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: 493 Temperature: 1.300000 Total energy: -907.936704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.936704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.936704 (E_RNA) where: Base-Base interactions energy: -507.909 where: short stacking energy: -199.904 Base-Backbone interact. energy: 0.540 local terms energy: -229.567771 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: -171.000 (S_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: 493 Temperature: 1.350000 Total energy: -887.665929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.665929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.265929 (E_RNA) where: Base-Base interactions energy: -508.942 where: short stacking energy: -194.590 Base-Backbone interact. energy: -1.032 local terms energy: -201.292164 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: -176.400 (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: 494 Temperature: 0.900000 Total energy: -1051.288151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.288151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.088151 (E_RNA) where: Base-Base interactions energy: -609.251 where: short stacking energy: -265.255 Base-Backbone interact. energy: -1.652 local terms energy: -262.185606 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: -178.200 (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: 494 Temperature: 0.950000 Total energy: -1014.643715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.643715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.043715 (E_RNA) where: Base-Base interactions energy: -576.906 where: short stacking energy: -240.999 Base-Backbone interact. energy: -1.555 local terms energy: -261.581967 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1010.102388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.102388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.902388 (E_RNA) where: Base-Base interactions energy: -574.622 where: short stacking energy: -245.352 Base-Backbone interact. energy: -1.331 local terms energy: -255.949441 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: -178.200 (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: 494 Temperature: 1.050000 Total energy: -993.513639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.513639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.113639 (E_RNA) where: Base-Base interactions energy: -572.119 where: short stacking energy: -239.178 Base-Backbone interact. energy: 0.606 local terms energy: -245.599813 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -995.280480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.280480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.080480 (E_RNA) where: Base-Base interactions energy: -567.812 where: short stacking energy: -233.095 Base-Backbone interact. energy: -1.430 local terms energy: -247.838121 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: -178.200 (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: 494 Temperature: 1.150000 Total energy: -952.669766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.669766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.469766 (E_RNA) where: Base-Base interactions energy: -550.435 where: short stacking energy: -223.468 Base-Backbone interact. energy: -0.252 local terms energy: -223.782869 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: -178.200 (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: -932.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.975563 (E_RNA) where: Base-Base interactions energy: -539.505 where: short stacking energy: -216.154 Base-Backbone interact. energy: -1.378 local terms energy: -213.092596 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: -178.200 (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: 494 Temperature: 1.250000 Total energy: -897.735306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.335306 (E_RNA) where: Base-Base interactions energy: -499.733 where: short stacking energy: -205.124 Base-Backbone interact. energy: -1.775 local terms energy: -219.827049 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -55.536 Dist. restrs. and SS energy: -176.400 (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: 494 Temperature: 1.300000 Total energy: -897.059040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.059040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.059040 (E_RNA) where: Base-Base interactions energy: -518.905 where: short stacking energy: -205.576 Base-Backbone interact. energy: -4.199 local terms energy: -202.955161 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: -171.000 (S_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: 494 Temperature: 1.350000 Total energy: -897.852943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.852943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.052943 (E_RNA) where: Base-Base interactions energy: -513.977 where: short stacking energy: -208.856 Base-Backbone interact. energy: -1.462 local terms energy: -209.614813 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: -172.800 (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: 495 Temperature: 0.900000 Total energy: -1050.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.084742 (E_RNA) where: Base-Base interactions energy: -600.670 where: short stacking energy: -254.463 Base-Backbone interact. energy: -0.488 local terms energy: -268.926584 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1037.882452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.882452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.682452 (E_RNA) where: Base-Base interactions energy: -604.565 where: short stacking energy: -251.016 Base-Backbone interact. energy: -1.674 local terms energy: -253.443544 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: -178.200 (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: 495 Temperature: 1.000000 Total energy: -1002.223253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.223253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.423253 (E_RNA) where: Base-Base interactions energy: -578.525 where: short stacking energy: -229.553 Base-Backbone interact. energy: -0.484 local terms energy: -250.413631 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -994.779007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.779007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.379007 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -246.036 Base-Backbone interact. energy: -1.446 local terms energy: -247.493387 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -975.261150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.261150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.061150 (E_RNA) where: Base-Base interactions energy: -547.133 where: short stacking energy: -213.885 Base-Backbone interact. energy: -0.133 local terms energy: -249.794930 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: -178.200 (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: 495 Temperature: 1.150000 Total energy: -951.976731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.976731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.576731 (E_RNA) where: Base-Base interactions energy: -537.589 where: short stacking energy: -215.127 Base-Backbone interact. energy: -1.781 local terms energy: -236.206372 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: -176.400 (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: 495 Temperature: 1.200000 Total energy: -938.214948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.214948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.214948 (E_RNA) where: Base-Base interactions energy: -543.001 where: short stacking energy: -211.788 Base-Backbone interact. energy: -2.070 local terms energy: -213.143780 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: -180.000 (S_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: 495 Temperature: 1.250000 Total energy: -949.023978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.023978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.823978 (E_RNA) where: Base-Base interactions energy: -549.868 where: short stacking energy: -221.688 Base-Backbone interact. energy: -0.503 local terms energy: -220.452699 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: -178.200 (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: 495 Temperature: 1.300000 Total energy: -908.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.731900 (E_RNA) where: Base-Base interactions energy: -524.321 where: short stacking energy: -218.628 Base-Backbone interact. energy: -1.729 local terms energy: -205.681886 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -176.400 (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: 495 Temperature: 1.350000 Total energy: -898.840892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.840892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.040892 (E_RNA) where: Base-Base interactions energy: -498.256 where: short stacking energy: -207.864 Base-Backbone interact. energy: -0.304 local terms energy: -227.480352 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: -172.800 (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: 496 Temperature: 0.900000 Total energy: -1053.488182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.488182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.288182 (E_RNA) where: Base-Base interactions energy: -610.964 where: short stacking energy: -267.027 Base-Backbone interact. energy: 0.455 local terms energy: -264.779426 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: -178.200 (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: 496 Temperature: 0.950000 Total energy: -1049.909822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.909822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.909822 (E_RNA) where: Base-Base interactions energy: -598.518 where: short stacking energy: -254.907 Base-Backbone interact. energy: 0.365 local terms energy: -271.756573 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: -180.000 (S_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: 496 Temperature: 1.000000 Total energy: -1014.492949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.492949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.692949 (E_RNA) where: Base-Base interactions energy: -584.859 where: short stacking energy: -241.081 Base-Backbone interact. energy: 0.110 local terms energy: -256.943568 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -966.035236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.035236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.435236 (E_RNA) where: Base-Base interactions energy: -557.058 where: short stacking energy: -226.177 Base-Backbone interact. energy: -0.712 local terms energy: -233.665112 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -985.006239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.006239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.006239 (E_RNA) where: Base-Base interactions energy: -562.939 where: short stacking energy: -236.383 Base-Backbone interact. energy: -0.631 local terms energy: -241.435832 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: -180.000 (S_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: 496 Temperature: 1.150000 Total energy: -956.145234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.945234 (E_RNA) where: Base-Base interactions energy: -541.546 where: short stacking energy: -223.861 Base-Backbone interact. energy: -0.745 local terms energy: -235.654402 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: -178.200 (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: 496 Temperature: 1.200000 Total energy: -951.450104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.450104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.850104 (E_RNA) where: Base-Base interactions energy: -528.637 where: short stacking energy: -212.749 Base-Backbone interact. energy: 1.921 local terms energy: -250.133518 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -925.948515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.548515 (E_RNA) where: Base-Base interactions energy: -537.253 where: short stacking energy: -222.402 Base-Backbone interact. energy: -1.673 local terms energy: -210.623206 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: -176.400 (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: 496 Temperature: 1.300000 Total energy: -909.235088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.235088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.835088 (E_RNA) where: Base-Base interactions energy: -501.688 where: short stacking energy: -196.621 Base-Backbone interact. energy: -2.245 local terms energy: -228.902046 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -894.034868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.034868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.634868 (E_RNA) where: Base-Base interactions energy: -509.249 where: short stacking energy: -211.096 Base-Backbone interact. energy: -1.674 local terms energy: -206.711612 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: -176.400 (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: 497 Temperature: 0.900000 Total energy: -1060.221092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.221092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.221092 (E_RNA) where: Base-Base interactions energy: -606.551 where: short stacking energy: -272.217 Base-Backbone interact. energy: 0.244 local terms energy: -273.913847 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1035.707890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.707890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.707890 (E_RNA) where: Base-Base interactions energy: -589.016 where: short stacking energy: -241.523 Base-Backbone interact. energy: -0.903 local terms energy: -265.789558 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -71.971 Dist. restrs. and SS energy: -180.000 (S_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: 497 Temperature: 1.000000 Total energy: -1015.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.973457 (E_RNA) where: Base-Base interactions energy: -582.672 where: short stacking energy: -241.500 Base-Backbone interact. energy: 0.811 local terms energy: -255.112775 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: -178.200 (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: 497 Temperature: 1.050000 Total energy: -978.506356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.506356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.306356 (E_RNA) where: Base-Base interactions energy: -558.334 where: short stacking energy: -227.597 Base-Backbone interact. energy: -1.065 local terms energy: -240.907702 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: -178.200 (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: 497 Temperature: 1.100000 Total energy: -967.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.631640 (E_RNA) where: Base-Base interactions energy: -542.774 where: short stacking energy: -209.962 Base-Backbone interact. energy: -0.930 local terms energy: -245.927754 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: -178.200 (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: 497 Temperature: 1.150000 Total energy: -960.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.313393 (E_RNA) where: Base-Base interactions energy: -536.830 where: short stacking energy: -222.108 Base-Backbone interact. energy: -0.823 local terms energy: -246.661244 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: -176.400 (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: 497 Temperature: 1.200000 Total energy: -941.166446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.166446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.566446 (E_RNA) where: Base-Base interactions energy: -549.235 where: short stacking energy: -232.433 Base-Backbone interact. energy: -0.566 local terms energy: -216.764808 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: -174.600 (S_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: 497 Temperature: 1.250000 Total energy: -929.576403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.576403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.376403 (E_RNA) where: Base-Base interactions energy: -531.322 where: short stacking energy: -214.616 Base-Backbone interact. energy: -0.167 local terms energy: -219.888030 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: -178.200 (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: 497 Temperature: 1.300000 Total energy: -900.702077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.702077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.502077 (E_RNA) where: Base-Base interactions energy: -521.332 where: short stacking energy: -214.980 Base-Backbone interact. energy: 5.353 local terms energy: -206.523444 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: -178.200 (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: 497 Temperature: 1.350000 Total energy: -879.676321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.676321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.276321 (E_RNA) where: Base-Base interactions energy: -494.572 where: short stacking energy: -190.613 Base-Backbone interact. energy: -0.806 local terms energy: -207.898080 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: -176.400 (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/seq1-1144aab0_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: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1057.710728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.710728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.710728 (E_RNA) where: Base-Base interactions energy: -606.788 where: short stacking energy: -258.081 Base-Backbone interact. energy: -2.085 local terms energy: -268.837568 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1030.315163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.315163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.315163 (E_RNA) where: Base-Base interactions energy: -597.685 where: short stacking energy: -256.549 Base-Backbone interact. energy: -1.425 local terms energy: -251.205424 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: -180.000 (S_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: 498 Temperature: 1.000000 Total energy: -1010.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.444460 (E_RNA) where: Base-Base interactions energy: -575.808 where: short stacking energy: -226.544 Base-Backbone interact. energy: -2.160 local terms energy: -252.476375 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -983.015630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.015630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.615630 (E_RNA) where: Base-Base interactions energy: -555.142 where: short stacking energy: -231.614 Base-Backbone interact. energy: -0.178 local terms energy: -251.295386 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: -176.400 (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: 498 Temperature: 1.100000 Total energy: -962.273894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.273894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.273894 (E_RNA) where: Base-Base interactions energy: -553.295 where: short stacking energy: -221.079 Base-Backbone interact. energy: -2.057 local terms energy: -226.922174 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: -180.000 (S_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: 498 Temperature: 1.150000 Total energy: -969.263098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.263098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.863098 (E_RNA) where: Base-Base interactions energy: -561.499 where: short stacking energy: -239.347 Base-Backbone interact. energy: -1.079 local terms energy: -230.284391 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: -176.400 (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: 498 Temperature: 1.200000 Total energy: -953.766460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.766460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.566460 (E_RNA) where: Base-Base interactions energy: -541.399 where: short stacking energy: -223.660 Base-Backbone interact. energy: -0.731 local terms energy: -233.435696 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: -178.200 (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: 498 Temperature: 1.250000 Total energy: -916.950731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.950731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.350731 (E_RNA) where: Base-Base interactions energy: -526.790 where: short stacking energy: -217.912 Base-Backbone interact. energy: 4.476 local terms energy: -220.036435 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: -174.600 (S_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: 498 Temperature: 1.300000 Total energy: -905.348482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.348482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.548482 (E_RNA) where: Base-Base interactions energy: -502.067 where: short stacking energy: -197.642 Base-Backbone interact. energy: -0.929 local terms energy: -229.552998 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: -172.800 (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: 498 Temperature: 1.350000 Total energy: -892.234052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.234052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.034052 (E_RNA) where: Base-Base interactions energy: -500.612 where: short stacking energy: -205.548 Base-Backbone interact. energy: -0.126 local terms energy: -213.296230 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)