SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b2015ddd/inputs/seq.fa: 1 curr_seq: _ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGGAUUGUGUCCGUAAUCACACGUGGUGCGUACGAUAACGCAUAGUGUUUUUCCCUCCACUUAAAUCGAAGGG 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((.....))).........(((.......))).........((((..........))))............_ chain: 1: _......((((........))))....((((((......)))))).........(((((..........).))))_ nucl1: 4, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 3, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 24, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 23, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 22, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 46, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 45, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 44, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 57, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 823.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 823.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645116 (E_RNA) where: Base-Base interactions energy: -9.339 where: short stacking energy: -9.339 Base-Backbone interact. energy: -0.000 local terms energy: -288.306030 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 1121.462 (S_DIST_RNA) chem. 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: -133.547063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.547063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.082229 (E_RNA) where: Base-Base interactions energy: -151.261 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.643 local terms energy: -179.178441 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 197.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -171.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985162 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.978 local terms energy: -186.813637 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 210.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: 96.820904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 96.820904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717115 (E_RNA) where: Base-Base interactions energy: -122.218 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.021 local terms energy: -167.477522 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 386.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: 43.908529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 43.908529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.510093 (E_RNA) where: Base-Base interactions energy: -95.296 where: short stacking energy: -60.947 Base-Backbone interact. energy: -2.515 local terms energy: -157.699418 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 299.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -81.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.171768 (E_RNA) where: Base-Base interactions energy: -94.495 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.774 local terms energy: -145.902778 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 159.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -130.547641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.547641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.892284 (E_RNA) where: Base-Base interactions energy: -102.533 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.963 local terms energy: -130.395910 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: 3.751 Dist. restrs. and SS energy: 103.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: 78.701034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 78.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.795225 (E_RNA) where: Base-Base interactions energy: -74.921 where: short stacking energy: -48.251 Base-Backbone interact. energy: 2.736 local terms energy: -102.609925 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: 5.954 Dist. restrs. and SS energy: 253.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -16.361064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -16.361064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.829182 (E_RNA) where: Base-Base interactions energy: -72.191 where: short stacking energy: -36.030 Base-Backbone interact. energy: -2.964 local terms energy: -128.674283 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 187.468 (S_DIST_RNA) chem. 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: -340.046424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.046424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565755 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -111.668 Base-Backbone interact. energy: -0.202 local terms energy: -193.524060 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 95.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -264.132863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.132863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.197937 (E_RNA) where: Base-Base interactions energy: -188.604 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.297 local terms energy: -171.297234 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 96.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -154.192096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.192096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.767718 (E_RNA) where: Base-Base interactions energy: -152.325 where: short stacking energy: -109.539 Base-Backbone interact. energy: 3.720 local terms energy: -170.163015 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 164.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -239.950182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.950182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164610 (E_RNA) where: Base-Base interactions energy: -161.823 where: short stacking energy: -84.281 Base-Backbone interact. energy: -3.488 local terms energy: -152.853758 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 78.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -155.601457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773676 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.669 local terms energy: -147.176986 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 135.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -290.657670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.657670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.553366 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.662 local terms energy: -134.656176 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 40.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -104.073898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.073898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.297653 (E_RNA) where: Base-Base interactions energy: -108.814 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.879 local terms energy: -134.604943 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 140.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -130.681032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.681032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.042590 (E_RNA) where: Base-Base interactions energy: -101.438 where: short stacking energy: -47.285 Base-Backbone interact. energy: 0.868 local terms energy: -119.472092 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: 11.059 Dist. restrs. and SS energy: 89.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -408.114291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.114291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.605864 (E_RNA) where: Base-Base interactions energy: -277.901 where: short stacking energy: -126.691 Base-Backbone interact. energy: 6.046 local terms energy: -190.750481 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 54.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -335.820812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.820812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.845846 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.506 local terms energy: -184.320817 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 67.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -311.444015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.444015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.860869 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -88.211 Base-Backbone interact. energy: 0.072 local terms energy: -155.276878 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 52.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -251.681006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.681006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697374 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -109.932 Base-Backbone interact. energy: 4.929 local terms energy: -167.211422 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 84.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -391.006275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.621641 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -102.669 Base-Backbone interact. energy: -1.448 local terms energy: -171.506467 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 24.615 (S_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: 4 Temperature: 1.221429 Total energy: -213.444554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026876 (E_RNA) where: Base-Base interactions energy: -153.801 where: short stacking energy: -73.365 Base-Backbone interact. energy: 1.364 local terms energy: -145.589366 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 84.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -163.493705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.493705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.720223 (E_RNA) where: Base-Base interactions energy: -87.724 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.372 local terms energy: -130.623792 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: 7.807 Dist. restrs. and SS energy: 55.227 (S_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: 4 Temperature: 1.350000 Total energy: -109.756366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.756366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.871907 (E_RNA) where: Base-Base interactions energy: -120.329 where: short stacking energy: -73.313 Base-Backbone interact. energy: 0.139 local terms energy: -121.681841 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 132.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -461.915714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.915714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493172 (E_RNA) where: Base-Base interactions energy: -315.730 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.707 local terms energy: -189.056862 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 43.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -394.808950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.808950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.769668 (E_RNA) where: Base-Base interactions energy: -279.817 where: short stacking energy: -114.450 Base-Backbone interact. energy: -1.349 local terms energy: -149.604271 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 35.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -409.085284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.085284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.369317 (E_RNA) where: Base-Base interactions energy: -286.130 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.886 local terms energy: -155.353115 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 33.284 (S_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: 5 Temperature: 1.092857 Total energy: -440.608705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.969629 (E_RNA) where: Base-Base interactions energy: -307.537 where: short stacking energy: -104.790 Base-Backbone interact. energy: -1.445 local terms energy: -145.987555 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -375.643098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.729478 (E_RNA) where: Base-Base interactions energy: -270.811 where: short stacking energy: -131.338 Base-Backbone interact. energy: 5.163 local terms energy: -156.081908 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 46.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -265.072096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.072096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.938942 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -67.329 Base-Backbone interact. energy: -2.391 local terms energy: -153.575037 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 62.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -241.349467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.349467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370734 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -69.554 Base-Backbone interact. energy: 0.099 local terms energy: -152.768772 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 50.021 (S_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: 5 Temperature: 1.350000 Total energy: -165.328266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.328266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.124297 (E_RNA) where: Base-Base interactions energy: -111.372 where: short stacking energy: -43.981 Base-Backbone interact. energy: -0.130 local terms energy: -111.621526 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: 8.334 Dist. restrs. and SS energy: 57.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -518.299830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819174 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -137.070 Base-Backbone interact. energy: -1.047 local terms energy: -209.926349 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 32.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -422.665712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.665712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.331116 (E_RNA) where: Base-Base interactions energy: -274.312 where: short stacking energy: -106.856 Base-Backbone interact. energy: -1.616 local terms energy: -177.402559 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 30.665 (S_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: 6 Temperature: 1.028571 Total energy: -459.699038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.699038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345332 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -118.729 Base-Backbone interact. energy: 0.456 local terms energy: -156.280906 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 17.646 (S_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: 6 Temperature: 1.092857 Total energy: -416.672569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.672569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.152969 (E_RNA) where: Base-Base interactions energy: -290.089 where: short stacking energy: -100.590 Base-Backbone interact. energy: -3.116 local terms energy: -156.948186 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 33.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -413.706727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.706727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.156605 (E_RNA) where: Base-Base interactions energy: -292.453 where: short stacking energy: -121.720 Base-Backbone interact. energy: 6.043 local terms energy: -162.747144 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 35.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -339.187978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.187978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.510139 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -89.687 Base-Backbone interact. energy: 3.738 local terms energy: -156.641686 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 45.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -293.933846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.933846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.598191 (E_RNA) where: Base-Base interactions energy: -201.663 where: short stacking energy: -88.377 Base-Backbone interact. energy: -3.238 local terms energy: -126.697098 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 37.664 (S_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: 6 Temperature: 1.350000 Total energy: -287.441363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.441363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.110341 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -95.480 Base-Backbone interact. energy: 1.070 local terms energy: -119.256663 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 45.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -520.530873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.530873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400967 (E_RNA) where: Base-Base interactions energy: -351.104 where: short stacking energy: -136.926 Base-Backbone interact. energy: -0.781 local terms energy: -194.516027 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 25.870 (S_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: 7 Temperature: 0.964286 Total energy: -507.820973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.820973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397409 (E_RNA) where: Base-Base interactions energy: -340.379 where: short stacking energy: -131.215 Base-Backbone interact. energy: 1.028 local terms energy: -185.047258 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 16.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -428.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.100053 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -103.594 Base-Backbone interact. energy: 1.384 local terms energy: -158.909716 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 23.559 (S_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: 7 Temperature: 1.092857 Total energy: -417.107594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.107594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527288 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -107.911 Base-Backbone interact. energy: -1.000 local terms energy: -166.265798 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 29.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -392.436336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.436336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.999752 (E_RNA) where: Base-Base interactions energy: -292.505 where: short stacking energy: -121.088 Base-Backbone interact. energy: 3.922 local terms energy: -135.416487 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 31.563 (S_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: 7 Temperature: 1.221429 Total energy: -352.260664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.260664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.414879 (E_RNA) where: Base-Base interactions energy: -252.909 where: short stacking energy: -96.727 Base-Backbone interact. energy: -1.612 local terms energy: -136.893600 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 39.154 (S_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: 7 Temperature: 1.285714 Total energy: -335.346568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054950 (E_RNA) where: Base-Base interactions energy: -221.181 where: short stacking energy: -89.857 Base-Backbone interact. energy: 0.692 local terms energy: -157.566599 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 42.708 (S_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: 7 Temperature: 1.350000 Total energy: -355.652925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.652925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.062025 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -95.433 Base-Backbone interact. energy: 2.381 local terms energy: -149.110171 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 30.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -556.270047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788624 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -153.724 Base-Backbone interact. energy: 0.708 local terms energy: -200.788403 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 17.519 (S_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: 8 Temperature: 0.964286 Total energy: -535.621391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.621391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.102168 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.778 local terms energy: -179.818040 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 12.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -464.924877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.520798 (E_RNA) where: Base-Base interactions energy: -325.027 where: short stacking energy: -115.171 Base-Backbone interact. energy: -1.862 local terms energy: -161.632016 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 23.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -426.245465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.245465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.846833 (E_RNA) where: Base-Base interactions energy: -282.184 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.118 local terms energy: -163.544938 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 19.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -412.689856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.689856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.431617 (E_RNA) where: Base-Base interactions energy: -277.526 where: short stacking energy: -95.916 Base-Backbone interact. energy: 0.549 local terms energy: -164.454200 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 28.742 (S_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: 8 Temperature: 1.221429 Total energy: -373.453316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.453316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777309 (E_RNA) where: Base-Base interactions energy: -261.712 where: short stacking energy: -93.352 Base-Backbone interact. energy: -1.258 local terms energy: -145.807998 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 35.324 (S_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: 8 Temperature: 1.285714 Total energy: -373.440212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.440212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.259960 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -106.458 Base-Backbone interact. energy: -1.834 local terms energy: -143.562693 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 23.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -327.467643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.467643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.619500 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -89.671 Base-Backbone interact. energy: 0.960 local terms energy: -147.329243 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 27.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -559.272281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505114 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.228 local terms energy: -185.332918 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 10.233 (S_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: 0.964286 Total energy: -550.832931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.832931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842737 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -146.233 Base-Backbone interact. energy: -1.000 local terms energy: -171.935588 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -481.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.523191 (E_RNA) where: Base-Base interactions energy: -331.475 where: short stacking energy: -117.690 Base-Backbone interact. energy: -1.847 local terms energy: -172.200554 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 24.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -484.221878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.221878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.329807 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -138.407 Base-Backbone interact. energy: 3.354 local terms energy: -167.257454 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 33.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -401.050441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.050441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.382762 (E_RNA) where: Base-Base interactions energy: -279.063 where: short stacking energy: -101.366 Base-Backbone interact. energy: 2.664 local terms energy: -147.984334 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 23.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -386.319827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.762563 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -112.892 Base-Backbone interact. energy: -1.780 local terms energy: -143.963834 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 20.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -354.342996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.342996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.969183 (E_RNA) where: Base-Base interactions energy: -243.918 where: short stacking energy: -93.982 Base-Backbone interact. energy: 1.790 local terms energy: -145.840292 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 33.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -341.811912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.811912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268333 (E_RNA) where: Base-Base interactions energy: -234.661 where: short stacking energy: -101.374 Base-Backbone interact. energy: 1.050 local terms energy: -144.657725 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 36.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -570.121511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959883 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -153.031 Base-Backbone interact. energy: 0.041 local terms energy: -184.951124 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 16.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -553.172422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727466 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.053 local terms energy: -187.726393 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -520.872484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875510 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -144.072 Base-Backbone interact. energy: 1.346 local terms energy: -168.497232 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 25.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -456.173757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.568321 (E_RNA) where: Base-Base interactions energy: -310.023 where: short stacking energy: -105.003 Base-Backbone interact. energy: -2.100 local terms energy: -162.444565 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 18.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -437.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.190443 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -128.941 Base-Backbone interact. energy: -1.320 local terms energy: -140.276067 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 20.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -371.666248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.159923 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -100.751 Base-Backbone interact. energy: 4.163 local terms energy: -134.275076 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 25.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -389.531304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.531304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.332720 (E_RNA) where: Base-Base interactions energy: -269.776 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.450 local terms energy: -144.105971 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 24.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -325.192407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027797 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -91.049 Base-Backbone interact. energy: 3.133 local terms energy: -101.564534 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -1.961 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 21.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -574.660916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437051 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -164.741 Base-Backbone interact. energy: 2.531 local terms energy: -194.128260 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 15.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -568.103479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.280086 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.491 local terms energy: -192.798878 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -532.023909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553607 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -141.849 Base-Backbone interact. energy: -2.597 local terms energy: -167.501952 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 26.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -463.701347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.701347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.605706 (E_RNA) where: Base-Base interactions energy: -320.772 where: short stacking energy: -100.286 Base-Backbone interact. energy: 1.380 local terms energy: -161.213255 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 16.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -473.243150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841831 (E_RNA) where: Base-Base interactions energy: -333.199 where: short stacking energy: -132.102 Base-Backbone interact. energy: -1.593 local terms energy: -154.049366 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -403.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.637247 (E_RNA) where: Base-Base interactions energy: -280.402 where: short stacking energy: -107.892 Base-Backbone interact. energy: -2.643 local terms energy: -141.592890 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 21.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -358.715491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.919307 (E_RNA) where: Base-Base interactions energy: -233.796 where: short stacking energy: -97.444 Base-Backbone interact. energy: 2.775 local terms energy: -162.898088 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 35.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -364.138385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.138385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397262 (E_RNA) where: Base-Base interactions energy: -248.575 where: short stacking energy: -79.337 Base-Backbone interact. energy: 3.421 local terms energy: -144.243348 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 25.259 (S_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: -572.917961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809187 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -147.934 Base-Backbone interact. energy: -2.557 local terms energy: -189.606430 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 13.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -600.396892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557202 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -150.836 Base-Backbone interact. energy: -1.724 local terms energy: -185.481677 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -541.090456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.090456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070208 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -141.900 Base-Backbone interact. energy: -2.049 local terms energy: -179.897297 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 17.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -472.830434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.830434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215783 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -112.975 Base-Backbone interact. energy: -1.298 local terms energy: -165.605938 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 16.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -512.657447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.657447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.077263 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.349 local terms energy: -173.109458 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 15.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -418.953247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.953247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.357492 (E_RNA) where: Base-Base interactions energy: -276.659 where: short stacking energy: -126.963 Base-Backbone interact. energy: 5.801 local terms energy: -169.499244 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 21.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -393.285058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.402788 (E_RNA) where: Base-Base interactions energy: -265.586 where: short stacking energy: -104.251 Base-Backbone interact. energy: -3.579 local terms energy: -157.237048 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 33.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -343.745165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601859 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -98.321 Base-Backbone interact. energy: 1.873 local terms energy: -147.994677 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 43.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -564.928720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279350 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -148.227 Base-Backbone interact. energy: 0.658 local terms energy: -196.542639 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -601.048648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.048648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863985 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -155.883 Base-Backbone interact. energy: 1.750 local terms energy: -193.986403 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -531.708647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.708647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308256 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -138.424 Base-Backbone interact. energy: -1.448 local terms energy: -170.712656 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 15.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -529.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031482 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -150.570 Base-Backbone interact. energy: -1.235 local terms energy: -190.248790 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 27.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -457.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.831177 (E_RNA) where: Base-Base interactions energy: -314.044 where: short stacking energy: -114.072 Base-Backbone interact. energy: -2.604 local terms energy: -162.183028 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 21.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -462.740300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.740300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.145566 (E_RNA) where: Base-Base interactions energy: -302.314 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.662 local terms energy: -174.169290 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 14.405 (S_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: 1.285714 Total energy: -446.817595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.817595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.033530 (E_RNA) where: Base-Base interactions energy: -327.920 where: short stacking energy: -123.205 Base-Backbone interact. energy: 0.160 local terms energy: -145.273605 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 26.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -357.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.633389 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -97.491 Base-Backbone interact. energy: 1.049 local terms energy: -135.165638 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 30.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -607.950480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.950480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.063374 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.663 local terms energy: -207.429012 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -543.151443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.151443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606827 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -148.135 Base-Backbone interact. energy: -1.223 local terms energy: -185.337653 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 16.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -595.594126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.587009 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -172.033 Base-Backbone interact. energy: -1.294 local terms energy: -184.509227 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 14.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -508.351265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908912 (E_RNA) where: Base-Base interactions energy: -350.693 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.898 local terms energy: -174.317958 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 17.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -454.180989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.180989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.268307 (E_RNA) where: Base-Base interactions energy: -317.183 where: short stacking energy: -97.346 Base-Backbone interact. energy: -0.167 local terms energy: -147.918440 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -415.095532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.033471 (E_RNA) where: Base-Base interactions energy: -277.808 where: short stacking energy: -97.240 Base-Backbone interact. energy: 0.499 local terms energy: -159.723916 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 21.938 (S_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: 14 Temperature: 1.285714 Total energy: -455.587292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.587292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.888470 (E_RNA) where: Base-Base interactions energy: -328.333 where: short stacking energy: -114.279 Base-Backbone interact. energy: -1.221 local terms energy: -147.334590 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 21.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -351.958279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.958279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.675923 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -95.210 Base-Backbone interact. energy: -1.130 local terms energy: -152.000680 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 46.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -634.045499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.045499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.749352 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.767 local terms energy: -219.371329 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 8.704 (S_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: 15 Temperature: 0.964286 Total energy: -591.083479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.701732 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -179.526 Base-Backbone interact. energy: -1.324 local terms energy: -187.215087 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 15.618 (S_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: 1.028571 Total energy: -530.012816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.012816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.140099 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -136.763 Base-Backbone interact. energy: -1.262 local terms energy: -178.860082 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -476.187664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.187664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817346 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -114.005 Base-Backbone interact. energy: 0.270 local terms energy: -162.422804 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 16.630 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -493.494018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.494018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.691899 (E_RNA) where: Base-Base interactions energy: -338.253 where: short stacking energy: -134.046 Base-Backbone interact. energy: -2.198 local terms energy: -175.240664 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 22.198 (S_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: 15 Temperature: 1.221429 Total energy: -509.928531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.396816 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -125.375 Base-Backbone interact. energy: -2.555 local terms energy: -174.527366 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 22.468 (S_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: 15 Temperature: 1.285714 Total energy: -385.411761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.411761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.054612 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -95.465 Base-Backbone interact. energy: 4.546 local terms energy: -150.502778 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 23.643 (S_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: 15 Temperature: 1.350000 Total energy: -368.081976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.822225 (E_RNA) where: Base-Base interactions energy: -273.640 where: short stacking energy: -98.194 Base-Backbone interact. energy: -1.407 local terms energy: -119.775763 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 26.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -631.830312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.830312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.281835 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -178.143 Base-Backbone interact. energy: -2.400 local terms energy: -217.167246 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 9.452 (S_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: 16 Temperature: 0.964286 Total energy: -608.471309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.480764 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -174.224 Base-Backbone interact. energy: -1.645 local terms energy: -201.594895 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 12.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -551.259294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422101 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -143.046 Base-Backbone interact. energy: 1.093 local terms energy: -178.721260 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 15.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -514.075632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.075632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465075 (E_RNA) where: Base-Base interactions energy: -351.994 where: short stacking energy: -140.265 Base-Backbone interact. energy: -1.588 local terms energy: -178.883375 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 18.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -534.841548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027370 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -131.068 Base-Backbone interact. energy: -0.723 local terms energy: -165.840837 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -471.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.955053 (E_RNA) where: Base-Base interactions energy: -345.509 where: short stacking energy: -142.752 Base-Backbone interact. energy: 0.647 local terms energy: -153.092535 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 26.348 (S_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: 16 Temperature: 1.285714 Total energy: -430.720431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.720431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.737052 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -127.622 Base-Backbone interact. energy: 4.246 local terms energy: -136.324302 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 25.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -374.917830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.659843 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -94.356 Base-Backbone interact. energy: -1.271 local terms energy: -144.601062 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 24.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -612.090153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.050904 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -160.941 Base-Backbone interact. energy: -1.048 local terms energy: -211.783713 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 7.961 (S_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: 0.964286 Total energy: -606.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.545617 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -166.888 Base-Backbone interact. energy: 0.197 local terms energy: -193.185695 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 12.884 (S_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: 17 Temperature: 1.028571 Total energy: -532.503258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.489231 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.703 local terms energy: -155.959306 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -546.882580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.882580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941955 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -122.843 Base-Backbone interact. energy: 0.476 local terms energy: -168.474707 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -469.342042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.681481 (E_RNA) where: Base-Base interactions energy: -329.151 where: short stacking energy: -110.697 Base-Backbone interact. energy: 1.940 local terms energy: -156.469942 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 14.339 (S_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: 17 Temperature: 1.221429 Total energy: -461.878144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.878144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959544 (E_RNA) where: Base-Base interactions energy: -324.814 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.980 local terms energy: -161.165833 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 25.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -450.617961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.617961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860594 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.932 local terms energy: -153.322729 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 29.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -354.763842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.763842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.700749 (E_RNA) where: Base-Base interactions energy: -233.112 where: short stacking energy: -104.395 Base-Backbone interact. energy: 1.077 local terms energy: -143.665092 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 20.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -657.874296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.874296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.532674 (E_RNA) where: Base-Base interactions energy: -459.311 where: short stacking energy: -174.794 Base-Backbone interact. energy: -2.402 local terms energy: -204.819470 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -609.262107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.262107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.138706 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.972 local terms energy: -215.196428 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 8.877 (S_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: 18 Temperature: 1.028571 Total energy: -611.046348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.046348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.756360 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.331 local terms energy: -197.732336 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 13.710 (S_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: 18 Temperature: 1.092857 Total energy: -555.245491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845562 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.009 local terms energy: -166.401423 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -482.861968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.861968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900867 (E_RNA) where: Base-Base interactions energy: -327.019 where: short stacking energy: -131.020 Base-Backbone interact. energy: -1.670 local terms energy: -168.212221 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -473.130878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.130878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.150781 (E_RNA) where: Base-Base interactions energy: -313.416 where: short stacking energy: -126.776 Base-Backbone interact. energy: 0.380 local terms energy: -185.114247 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 25.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -453.729644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.086055 (E_RNA) where: Base-Base interactions energy: -337.349 where: short stacking energy: -131.815 Base-Backbone interact. energy: 4.658 local terms energy: -140.395304 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 19.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -356.750553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.126188 (E_RNA) where: Base-Base interactions energy: -258.264 where: short stacking energy: -87.296 Base-Backbone interact. energy: -1.528 local terms energy: -128.334524 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 31.376 (S_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: 19 Temperature: 0.900000 Total energy: -639.730409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.730409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801477 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.947 local terms energy: -205.299705 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -635.661342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.661342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.766492 (E_RNA) where: Base-Base interactions energy: -451.464 where: short stacking energy: -161.389 Base-Backbone interact. energy: 1.403 local terms energy: -198.705829 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 13.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -609.019088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.763109 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.167 local terms energy: -208.693413 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 7.744 (S_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: 19 Temperature: 1.092857 Total energy: -544.345687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541788 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -148.546 Base-Backbone interact. energy: -2.671 local terms energy: -179.342558 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -498.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.815373 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -118.115 Base-Backbone interact. energy: -4.639 local terms energy: -166.940140 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 15.627 (S_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: 19 Temperature: 1.221429 Total energy: -480.129070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.129070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.267000 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -122.925 Base-Backbone interact. energy: 2.144 local terms energy: -165.321183 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 21.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -429.710228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.710228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.709062 (E_RNA) where: Base-Base interactions energy: -277.167 where: short stacking energy: -90.484 Base-Backbone interact. energy: 0.370 local terms energy: -172.912023 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 19.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -369.892553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.892553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.692990 (E_RNA) where: Base-Base interactions energy: -267.706 where: short stacking energy: -96.318 Base-Backbone interact. energy: -1.408 local terms energy: -127.578668 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 26.800 (S_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: 20 Temperature: 0.900000 Total energy: -638.494816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.494816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.261235 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -179.444 Base-Backbone interact. energy: -0.613 local terms energy: -211.719163 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -619.326040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.326040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.019723 (E_RNA) where: Base-Base interactions energy: -434.345 where: short stacking energy: -152.864 Base-Backbone interact. energy: -1.397 local terms energy: -200.277373 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 16.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -588.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159514 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -157.500 Base-Backbone interact. energy: 0.188 local terms energy: -191.576577 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 8.645 (S_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: 20 Temperature: 1.092857 Total energy: -516.261407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.261407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206880 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -129.342 Base-Backbone interact. energy: -1.752 local terms energy: -154.072296 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 8.945 (S_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: 20 Temperature: 1.157143 Total energy: -491.580083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668996 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -149.604 Base-Backbone interact. energy: 5.568 local terms energy: -175.364116 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 29.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -476.385053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.554631 (E_RNA) where: Base-Base interactions energy: -342.441 where: short stacking energy: -132.555 Base-Backbone interact. energy: 0.790 local terms energy: -147.903766 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 13.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -454.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906505 (E_RNA) where: Base-Base interactions energy: -338.010 where: short stacking energy: -140.102 Base-Backbone interact. energy: 1.894 local terms energy: -139.791220 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 21.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -421.199012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.199012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.801671 (E_RNA) where: Base-Base interactions energy: -288.992 where: short stacking energy: -107.596 Base-Backbone interact. energy: 1.971 local terms energy: -154.780699 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 20.603 (S_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: 21 Temperature: 0.900000 Total energy: -627.349918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.349918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.343843 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -179.137 Base-Backbone interact. energy: -3.187 local terms energy: -195.241398 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -617.005746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.005746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099403 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -152.429 Base-Backbone interact. energy: -1.870 local terms energy: -209.826921 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -589.879768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160838 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -149.769 Base-Backbone interact. energy: -1.077 local terms energy: -180.884642 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 12.281 (S_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: 21 Temperature: 1.092857 Total energy: -535.895052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548411 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -130.922 Base-Backbone interact. energy: 0.661 local terms energy: -174.624071 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 14.653 (S_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: 21 Temperature: 1.157143 Total energy: -505.283398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560765 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -124.310 Base-Backbone interact. energy: -1.605 local terms energy: -172.553143 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 33.277 (S_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: 21 Temperature: 1.221429 Total energy: -519.830829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.903666 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.627 local terms energy: -169.310972 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 17.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -449.028457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.028457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826674 (E_RNA) where: Base-Base interactions energy: -311.166 where: short stacking energy: -95.188 Base-Backbone interact. energy: 1.337 local terms energy: -150.998018 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -394.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.115237 (E_RNA) where: Base-Base interactions energy: -264.485 where: short stacking energy: -122.551 Base-Backbone interact. energy: 1.457 local terms energy: -154.086765 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 22.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -640.834571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.834571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.557287 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -166.499 Base-Backbone interact. energy: -2.386 local terms energy: -214.447701 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -627.590383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.590383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340679 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -183.675 Base-Backbone interact. energy: -1.780 local terms energy: -201.888521 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 12.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -608.548597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.548597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.156458 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.485 local terms energy: -195.341218 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -532.314925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.314925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754589 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -133.633 Base-Backbone interact. energy: -1.403 local terms energy: -150.043783 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 8.440 (S_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: 22 Temperature: 1.157143 Total energy: -496.716012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.482461 (E_RNA) where: Base-Base interactions energy: -341.551 where: short stacking energy: -123.840 Base-Backbone interact. energy: -1.518 local terms energy: -174.413758 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 20.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -481.151189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309474 (E_RNA) where: Base-Base interactions energy: -331.510 where: short stacking energy: -122.728 Base-Backbone interact. energy: 0.893 local terms energy: -161.692328 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -374.755083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.362757 (E_RNA) where: Base-Base interactions energy: -264.674 where: short stacking energy: -117.601 Base-Backbone interact. energy: -1.717 local terms energy: -147.971348 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 39.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -428.883455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.883455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.692079 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -114.113 Base-Backbone interact. energy: 1.984 local terms energy: -140.152420 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -627.619585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.619585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.937718 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.045 local terms energy: -191.988233 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 4.318 (S_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: 23 Temperature: 0.964286 Total energy: -630.758125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.758125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.899007 (E_RNA) where: Base-Base interactions energy: -448.698 where: short stacking energy: -170.905 Base-Backbone interact. energy: -1.993 local terms energy: -196.207594 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 16.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -585.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250746 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -176.546 Base-Backbone interact. energy: 1.004 local terms energy: -168.761749 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 12.963 (S_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: 23 Temperature: 1.092857 Total energy: -537.131815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441572 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -133.127 Base-Backbone interact. energy: -1.038 local terms energy: -159.513972 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 7.310 (S_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: 23 Temperature: 1.157143 Total energy: -489.856719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.294850 (E_RNA) where: Base-Base interactions energy: -337.599 where: short stacking energy: -129.196 Base-Backbone interact. energy: 0.661 local terms energy: -176.356379 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 23.438 (S_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: 23 Temperature: 1.221429 Total energy: -494.424672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.537405 (E_RNA) where: Base-Base interactions energy: -332.443 where: short stacking energy: -128.978 Base-Backbone interact. energy: 1.991 local terms energy: -180.085166 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 16.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -410.357592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.357592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.928323 (E_RNA) where: Base-Base interactions energy: -294.151 where: short stacking energy: -107.727 Base-Backbone interact. energy: 0.654 local terms energy: -146.430604 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 29.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -475.772848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692434 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -126.164 Base-Backbone interact. energy: -2.494 local terms energy: -170.007121 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -651.731940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.731940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.160321 (E_RNA) where: Base-Base interactions energy: -463.930 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.708 local terms energy: -199.522444 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -617.556295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.556295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.176437 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -163.958 Base-Backbone interact. energy: -1.496 local terms energy: -186.639032 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -576.391644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648922 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -169.267 Base-Backbone interact. energy: -2.527 local terms energy: -172.823647 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 7.257 (S_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: 24 Temperature: 1.092857 Total energy: -576.533226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102628 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -148.387 Base-Backbone interact. energy: -3.326 local terms energy: -166.924916 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -499.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.957329 (E_RNA) where: Base-Base interactions energy: -343.628 where: short stacking energy: -132.681 Base-Backbone interact. energy: 0.026 local terms energy: -176.355728 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 20.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -463.238821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.238821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.521194 (E_RNA) where: Base-Base interactions energy: -319.523 where: short stacking energy: -130.119 Base-Backbone interact. energy: 0.010 local terms energy: -166.008259 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 22.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -485.477315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.477315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899263 (E_RNA) where: Base-Base interactions energy: -346.178 where: short stacking energy: -116.390 Base-Backbone interact. energy: 1.868 local terms energy: -149.589394 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -438.026053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.026053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961841 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.495 local terms energy: -160.350633 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 22.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -640.393491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.393491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.597676 (E_RNA) where: Base-Base interactions energy: -458.879 where: short stacking energy: -178.558 Base-Backbone interact. energy: -0.223 local terms energy: -195.495953 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -620.371661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.371661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.534761 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -166.446 Base-Backbone interact. energy: -1.420 local terms energy: -202.446259 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -579.066433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385436 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -156.774 Base-Backbone interact. energy: -2.936 local terms energy: -176.781652 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 12.319 (S_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: 25 Temperature: 1.092857 Total energy: -583.805895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424759 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -137.082 Base-Backbone interact. energy: -1.421 local terms energy: -173.521169 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 5.619 (S_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: 25 Temperature: 1.157143 Total energy: -520.896020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925980 (E_RNA) where: Base-Base interactions energy: -365.893 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.565 local terms energy: -169.468128 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 15.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -493.619754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.619754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.889616 (E_RNA) where: Base-Base interactions energy: -335.152 where: short stacking energy: -117.528 Base-Backbone interact. energy: 2.025 local terms energy: -169.762271 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 9.270 (S_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: 25 Temperature: 1.285714 Total energy: -462.469590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.469590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377180 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -131.261 Base-Backbone interact. energy: 4.132 local terms energy: -128.114869 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -415.594308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.594308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.053521 (E_RNA) where: Base-Base interactions energy: -291.594 where: short stacking energy: -127.830 Base-Backbone interact. energy: -2.733 local terms energy: -158.726781 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 37.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -666.278366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.278366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.635774 (E_RNA) where: Base-Base interactions energy: -467.600 where: short stacking energy: -185.449 Base-Backbone interact. energy: -0.086 local terms energy: -215.949743 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 17.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -600.408932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.147723 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -159.765 Base-Backbone interact. energy: 0.170 local terms energy: -195.050489 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -592.732609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359022 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -164.648 Base-Backbone interact. energy: -1.039 local terms energy: -176.999568 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 7.626 (S_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: 26 Temperature: 1.092857 Total energy: -560.971734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408771 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -129.215 Base-Backbone interact. energy: 0.132 local terms energy: -181.660145 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 10.437 (S_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: 26 Temperature: 1.157143 Total energy: -530.462631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019349 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.888 local terms energy: -161.554422 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 14.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -486.980487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056912 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -124.854 Base-Backbone interact. energy: -2.674 local terms energy: -167.026558 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -480.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564900 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.647 local terms energy: -145.902924 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 12.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -407.796054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.796054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.690349 (E_RNA) where: Base-Base interactions energy: -298.463 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.727 local terms energy: -131.501254 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 23.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -654.997477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.997477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.810811 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -177.951 Base-Backbone interact. energy: -2.927 local terms energy: -212.341157 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 12.813 (S_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: 27 Temperature: 0.964286 Total energy: -617.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050067 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -161.973 Base-Backbone interact. energy: -1.171 local terms energy: -198.032685 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -592.150618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.416379 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -151.455 Base-Backbone interact. energy: -2.540 local terms energy: -178.029720 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 6.266 (S_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: 27 Temperature: 1.092857 Total energy: -572.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647703 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.209 local terms energy: -168.768964 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -531.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109232 (E_RNA) where: Base-Base interactions energy: -371.273 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.831 local terms energy: -171.004667 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 11.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -488.723025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.723025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.250550 (E_RNA) where: Base-Base interactions energy: -336.339 where: short stacking energy: -123.744 Base-Backbone interact. energy: 1.684 local terms energy: -159.595239 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -485.400701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.400701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389263 (E_RNA) where: Base-Base interactions energy: -351.154 where: short stacking energy: -141.572 Base-Backbone interact. energy: -4.093 local terms energy: -148.142065 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 17.989 (S_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: 1.350000 Total energy: -395.037929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.037929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.965201 (E_RNA) where: Base-Base interactions energy: -273.973 where: short stacking energy: -111.359 Base-Backbone interact. energy: 4.280 local terms energy: -157.272379 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 31.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -624.007586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.007586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.528026 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.985 local terms energy: -195.875971 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 11.520 (S_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: 28 Temperature: 0.964286 Total energy: -644.410833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.410833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.460682 (E_RNA) where: Base-Base interactions energy: -454.950 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.966 local terms energy: -201.544368 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -610.064338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.251983 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -165.202 Base-Backbone interact. energy: -2.040 local terms energy: -200.434433 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -553.022474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.022474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260925 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -155.698 Base-Backbone interact. energy: 0.384 local terms energy: -164.558074 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -558.229312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.229312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373669 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -133.034 Base-Backbone interact. energy: -1.811 local terms energy: -184.707121 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -532.305125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217598 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -131.070 Base-Backbone interact. energy: -1.284 local terms energy: -169.673280 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -498.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725209 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -144.143 Base-Backbone interact. energy: -1.992 local terms energy: -165.922204 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 19.856 (S_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: 28 Temperature: 1.350000 Total energy: -427.673440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.673440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608775 (E_RNA) where: Base-Base interactions energy: -296.945 where: short stacking energy: -123.387 Base-Backbone interact. energy: -1.558 local terms energy: -157.106165 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 27.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -631.900499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.900499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.226412 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -172.078 Base-Backbone interact. energy: -1.318 local terms energy: -199.930641 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 14.326 (S_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: 29 Temperature: 0.964286 Total energy: -643.455798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.455798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.073579 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -167.179 Base-Backbone interact. energy: -2.619 local terms energy: -216.424436 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -627.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.886201 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -157.016 Base-Backbone interact. energy: -1.158 local terms energy: -203.478636 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -602.835292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.678921 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -146.634 Base-Backbone interact. energy: -1.680 local terms energy: -179.743127 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 14.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -532.853359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821697 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -138.687 Base-Backbone interact. energy: -1.323 local terms energy: -149.329185 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 16.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -516.582123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656406 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -133.697 Base-Backbone interact. energy: -1.336 local terms energy: -150.708971 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -521.171044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.171044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837545 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -128.468 Base-Backbone interact. energy: -2.806 local terms energy: -163.405682 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 8.667 (S_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: 29 Temperature: 1.350000 Total energy: -436.797835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.797835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741130 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.083 local terms energy: -145.517153 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 23.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -667.846286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.846286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.866746 (E_RNA) where: Base-Base interactions energy: -466.149 where: short stacking energy: -185.982 Base-Backbone interact. energy: -4.056 local terms energy: -214.661934 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 17.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -628.025231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.025231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.054115 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -173.765 Base-Backbone interact. energy: -1.744 local terms energy: -194.426940 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -642.727804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.727804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.593450 (E_RNA) where: Base-Base interactions energy: -457.974 where: short stacking energy: -168.598 Base-Backbone interact. energy: -1.925 local terms energy: -198.694636 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 15.866 (S_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: 30 Temperature: 1.092857 Total energy: -578.690508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253353 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -145.825 Base-Backbone interact. energy: -1.334 local terms energy: -189.403353 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -558.138753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958951 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -156.072 Base-Backbone interact. energy: 0.811 local terms energy: -175.901671 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -517.668457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.668457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.772070 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.152 local terms energy: -144.722644 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -540.699883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209431 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.880 local terms energy: -176.282351 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 13.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -473.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.401988 (E_RNA) where: Base-Base interactions energy: -340.058 where: short stacking energy: -135.045 Base-Backbone interact. energy: -1.476 local terms energy: -158.867637 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 26.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -678.045899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.045899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.003606 (E_RNA) where: Base-Base interactions energy: -468.854 where: short stacking energy: -171.601 Base-Backbone interact. energy: -2.016 local terms energy: -221.133194 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -665.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.043494 (E_RNA) where: Base-Base interactions energy: -458.448 where: short stacking energy: -178.138 Base-Backbone interact. energy: -1.273 local terms energy: -218.322318 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -608.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.262062 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.230 local terms energy: -190.501560 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 7.335 (S_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: 31 Temperature: 1.092857 Total energy: -596.802685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594496 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -147.084 Base-Backbone interact. energy: -1.766 local terms energy: -191.640842 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -560.235517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948547 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -155.099 Base-Backbone interact. energy: 2.261 local terms energy: -188.844047 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 14.713 (S_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: 1.221429 Total energy: -515.902215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.902215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996908 (E_RNA) where: Base-Base interactions energy: -352.756 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.180 local terms energy: -178.061024 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -469.975101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.975101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.304895 (E_RNA) where: Base-Base interactions energy: -346.395 where: short stacking energy: -101.165 Base-Backbone interact. energy: -1.593 local terms energy: -131.317415 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 9.330 (S_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: 31 Temperature: 1.350000 Total energy: -476.260504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.587559 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -130.334 Base-Backbone interact. energy: 0.624 local terms energy: -139.780569 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 16.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -677.922843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.922843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.940034 (E_RNA) where: Base-Base interactions energy: -476.722 where: short stacking energy: -190.866 Base-Backbone interact. energy: 1.406 local terms energy: -215.624401 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -662.134484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.134484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.016040 (E_RNA) where: Base-Base interactions energy: -461.151 where: short stacking energy: -176.497 Base-Backbone interact. energy: -1.960 local terms energy: -214.904879 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 15.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -617.041196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.041196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.057107 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -167.660 Base-Backbone interact. energy: 1.461 local terms energy: -202.113315 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -569.240959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748125 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -148.872 Base-Backbone interact. energy: -2.778 local terms energy: -189.857740 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -575.485063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.749775 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -154.254 Base-Backbone interact. energy: 2.627 local terms energy: -169.481463 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 12.265 (S_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: 32 Temperature: 1.221429 Total energy: -503.526983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.035721 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -134.956 Base-Backbone interact. energy: -1.995 local terms energy: -173.023455 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 16.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -505.329785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.871814 (E_RNA) where: Base-Base interactions energy: -366.626 where: short stacking energy: -131.704 Base-Backbone interact. energy: 0.608 local terms energy: -150.854117 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -432.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.587021 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -119.469 Base-Backbone interact. energy: 2.713 local terms energy: -120.908666 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 18.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -680.092002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.092002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.683536 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -173.739 Base-Backbone interact. energy: -1.706 local terms energy: -218.290248 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 8.592 (S_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: 33 Temperature: 0.964286 Total energy: -641.886599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.886599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.860981 (E_RNA) where: Base-Base interactions energy: -451.337 where: short stacking energy: -169.248 Base-Backbone interact. energy: -1.962 local terms energy: -205.562023 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 16.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -608.411143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.857114 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -159.163 Base-Backbone interact. energy: -1.536 local terms energy: -195.838776 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -605.102557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.102557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.786031 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -156.059 Base-Backbone interact. energy: 2.077 local terms energy: -204.478280 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -563.200485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186058 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.532 local terms energy: -161.819703 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -558.117654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.117654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052872 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -143.351 Base-Backbone interact. energy: -1.081 local terms energy: -147.379022 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 3.935 (S_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: 33 Temperature: 1.285714 Total energy: -501.874144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.874144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019718 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.053 local terms energy: -170.338175 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 16.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -414.142376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.142376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.625804 (E_RNA) where: Base-Base interactions energy: -312.546 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.842 local terms energy: -121.237776 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 20.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -695.905745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.905745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.488209 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -189.960 Base-Backbone interact. energy: -3.474 local terms energy: -212.681665 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 18.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -657.590673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.590673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.972205 (E_RNA) where: Base-Base interactions energy: -485.970 where: short stacking energy: -167.866 Base-Backbone interact. energy: -1.164 local terms energy: -181.837923 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -635.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.621981 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -163.763 Base-Backbone interact. energy: -3.616 local terms energy: -196.625355 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -580.298947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575951 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.420 local terms energy: -171.578360 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 11.277 (S_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: 1.157143 Total energy: -571.684836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520286 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -151.178 Base-Backbone interact. energy: 1.430 local terms energy: -172.932200 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -569.131903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147171 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.009 local terms energy: -187.127359 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -539.905286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.905286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443410 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -142.176 Base-Backbone interact. energy: 2.915 local terms energy: -180.320417 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -432.067614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.067614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.956164 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -103.729 Base-Backbone interact. energy: 3.130 local terms energy: -142.625868 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 26.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -681.484275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.484275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.615874 (E_RNA) where: Base-Base interactions energy: -487.726 where: short stacking energy: -179.783 Base-Backbone interact. energy: -3.204 local terms energy: -207.685497 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -656.647238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.647238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.206776 (E_RNA) where: Base-Base interactions energy: -472.463 where: short stacking energy: -163.819 Base-Backbone interact. energy: 4.248 local terms energy: -194.992156 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -633.098896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.098896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.432437 (E_RNA) where: Base-Base interactions energy: -451.409 where: short stacking energy: -161.009 Base-Backbone interact. energy: 0.096 local terms energy: -191.119890 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -603.462366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779668 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -164.967 Base-Backbone interact. energy: -1.742 local terms energy: -173.144628 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 13.317 (S_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: 35 Temperature: 1.157143 Total energy: -575.336053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383856 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -150.812 Base-Backbone interact. energy: 3.586 local terms energy: -174.038709 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -546.340432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205691 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -149.607 Base-Backbone interact. energy: 1.244 local terms energy: -146.813661 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -570.713498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566042 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -147.138 Base-Backbone interact. energy: -1.074 local terms energy: -193.948995 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -455.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.127762 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -107.594 Base-Backbone interact. energy: -2.601 local terms energy: -149.950653 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -689.986728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.986728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.170508 (E_RNA) where: Base-Base interactions energy: -477.973 where: short stacking energy: -172.817 Base-Backbone interact. energy: -2.450 local terms energy: -225.747498 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 16.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -672.787930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.787930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.059011 (E_RNA) where: Base-Base interactions energy: -481.871 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.643 local terms energy: -197.545600 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -653.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.823332 (E_RNA) where: Base-Base interactions energy: -456.955 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.704 local terms energy: -203.163847 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -610.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.216435 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -176.706 Base-Backbone interact. energy: 0.975 local terms energy: -175.599304 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -599.720575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687167 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.193 local terms energy: -189.550865 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -547.630855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827811 (E_RNA) where: Base-Base interactions energy: -391.915 where: short stacking energy: -137.971 Base-Backbone interact. energy: -2.910 local terms energy: -160.002884 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -545.470468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.470468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760369 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -157.676 Base-Backbone interact. energy: 0.985 local terms energy: -162.743450 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 19.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -443.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.670857 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -111.682 Base-Backbone interact. energy: 0.635 local terms energy: -143.103832 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 24.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -692.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.761140 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -175.520 Base-Backbone interact. energy: -1.666 local terms energy: -231.044484 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 16.840 (S_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: 37 Temperature: 0.964286 Total energy: -684.992117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.992117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.320987 (E_RNA) where: Base-Base interactions energy: -476.901 where: short stacking energy: -178.485 Base-Backbone interact. energy: -1.498 local terms energy: -215.921991 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -658.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.004686 (E_RNA) where: Base-Base interactions energy: -470.452 where: short stacking energy: -175.870 Base-Backbone interact. energy: 2.325 local terms energy: -198.877636 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 8.255 (S_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: 1.092857 Total energy: -651.938242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.938242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.764818 (E_RNA) where: Base-Base interactions energy: -466.185 where: short stacking energy: -164.668 Base-Backbone interact. energy: -1.848 local terms energy: -193.731533 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -596.268900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632095 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -156.725 Base-Backbone interact. energy: -3.116 local terms energy: -164.498420 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 9.363 (S_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: 37 Temperature: 1.221429 Total energy: -561.651089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.651089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765755 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.278 local terms energy: -172.553244 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -532.801624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619795 (E_RNA) where: Base-Base interactions energy: -383.292 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.286 local terms energy: -159.041827 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -430.985996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.985996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.785568 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -132.913 Base-Backbone interact. energy: -2.623 local terms energy: -130.155486 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 20.800 (S_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: 38 Temperature: 0.900000 Total energy: -691.688166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.688166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.456528 (E_RNA) where: Base-Base interactions energy: -493.030 where: short stacking energy: -189.672 Base-Backbone interact. energy: -2.435 local terms energy: -210.990944 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 14.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -688.675377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.675377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.248277 (E_RNA) where: Base-Base interactions energy: -485.508 where: short stacking energy: -179.753 Base-Backbone interact. energy: 0.525 local terms energy: -209.264678 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -680.743081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.743081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.052877 (E_RNA) where: Base-Base interactions energy: -481.008 where: short stacking energy: -154.868 Base-Backbone interact. energy: -2.031 local terms energy: -206.014236 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 8.310 (S_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: 38 Temperature: 1.092857 Total energy: -644.075895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.075895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.280720 (E_RNA) where: Base-Base interactions energy: -458.039 where: short stacking energy: -178.415 Base-Backbone interact. energy: -0.001 local terms energy: -197.240321 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -588.680652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004515 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -154.947 Base-Backbone interact. energy: 0.990 local terms energy: -159.397504 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 4.324 (S_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: 38 Temperature: 1.221429 Total energy: -572.669663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.960219 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -137.508 Base-Backbone interact. energy: -1.648 local terms energy: -167.938922 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -498.777939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.777939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887944 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -123.283 Base-Backbone interact. energy: 1.608 local terms energy: -155.667835 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 23.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -500.255807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.255807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580031 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -135.804 Base-Backbone interact. energy: -1.159 local terms energy: -168.815274 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 19.324 (S_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: 39 Temperature: 0.900000 Total energy: -681.021416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.021416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.882419 (E_RNA) where: Base-Base interactions energy: -482.882 where: short stacking energy: -175.818 Base-Backbone interact. energy: 0.387 local terms energy: -214.388155 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -703.015151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.015151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.878427 (E_RNA) where: Base-Base interactions energy: -501.419 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.076 local terms energy: -210.383646 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -657.555903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.555903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.369966 (E_RNA) where: Base-Base interactions energy: -466.464 where: short stacking energy: -169.307 Base-Backbone interact. energy: 0.324 local terms energy: -195.229699 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -628.495076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.495076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.473391 (E_RNA) where: Base-Base interactions energy: -461.314 where: short stacking energy: -167.152 Base-Backbone interact. energy: -1.086 local terms energy: -176.073679 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 9.978 (S_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: 39 Temperature: 1.157143 Total energy: -617.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458811 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -166.790 Base-Backbone interact. energy: 0.345 local terms energy: -178.781639 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -550.879072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076739 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.032 local terms energy: -171.727715 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 11.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -514.922209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.922209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753805 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -140.712 Base-Backbone interact. energy: 0.625 local terms energy: -147.122882 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 19.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -512.299254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227692 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.911 local terms energy: -168.500703 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -731.567046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.567046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.817156 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -180.658 Base-Backbone interact. energy: -1.799 local terms energy: -226.225042 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 8.250 (S_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: 40 Temperature: 0.964286 Total energy: -677.015565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.015565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.688956 (E_RNA) where: Base-Base interactions energy: -487.721 where: short stacking energy: -181.924 Base-Backbone interact. energy: -1.579 local terms energy: -203.388817 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 15.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -643.620212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.620212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.430453 (E_RNA) where: Base-Base interactions energy: -475.086 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.178 local terms energy: -176.166761 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -617.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899808 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -168.385 Base-Backbone interact. energy: 3.085 local terms energy: -177.359750 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -576.186392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631617 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -145.737 Base-Backbone interact. energy: -1.773 local terms energy: -182.412441 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -569.168343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.168343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810896 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -154.911 Base-Backbone interact. energy: -1.903 local terms energy: -174.542333 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -513.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547440 (E_RNA) where: Base-Base interactions energy: -370.926 where: short stacking energy: -146.049 Base-Backbone interact. energy: 0.426 local terms energy: -160.047690 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -475.950962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.950962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433169 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -136.234 Base-Backbone interact. energy: 9.570 local terms energy: -138.378470 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 20.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -747.238444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.238444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.465107 (E_RNA) where: Base-Base interactions energy: -519.167 where: short stacking energy: -201.316 Base-Backbone interact. energy: -1.544 local terms energy: -234.753368 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 8.227 (S_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: 41 Temperature: 0.964286 Total energy: -660.958316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.958316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.999188 (E_RNA) where: Base-Base interactions energy: -462.553 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.125 local terms energy: -218.321183 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 20.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -634.647601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.647601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.798578 (E_RNA) where: Base-Base interactions energy: -459.894 where: short stacking energy: -168.404 Base-Backbone interact. energy: 0.162 local terms energy: -180.066460 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -613.496047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.376047 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -163.197 Base-Backbone interact. energy: 3.745 local terms energy: -190.187442 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 5.880 (S_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: 41 Temperature: 1.157143 Total energy: -572.147759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947051 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.818 local terms energy: -171.537095 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -554.457881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.537808 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -137.454 Base-Backbone interact. energy: -1.988 local terms energy: -159.302189 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -475.467194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.568670 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.857 local terms energy: -153.569458 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 17.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -421.000521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.000521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.502958 (E_RNA) where: Base-Base interactions energy: -300.884 where: short stacking energy: -105.468 Base-Backbone interact. energy: -1.858 local terms energy: -134.761276 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 16.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -763.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.116009 (E_RNA) where: Base-Base interactions energy: -536.240 where: short stacking energy: -192.903 Base-Backbone interact. energy: -2.157 local terms energy: -232.719048 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 7.431 (S_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: 42 Temperature: 0.964286 Total energy: -677.626418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.626418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.049695 (E_RNA) where: Base-Base interactions energy: -488.905 where: short stacking energy: -199.696 Base-Backbone interact. energy: 0.154 local terms energy: -210.298054 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 21.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -628.671740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.671740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.382448 (E_RNA) where: Base-Base interactions energy: -469.875 where: short stacking energy: -171.739 Base-Backbone interact. energy: 5.017 local terms energy: -168.524916 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -621.233449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.233449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.251690 (E_RNA) where: Base-Base interactions energy: -452.678 where: short stacking energy: -154.840 Base-Backbone interact. energy: -1.849 local terms energy: -173.724695 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -578.779713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467145 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -153.355 Base-Backbone interact. energy: 0.203 local terms energy: -172.958693 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 6.687 (S_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: 42 Temperature: 1.221429 Total energy: -559.538540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955789 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -148.892 Base-Backbone interact. energy: -1.108 local terms energy: -165.438980 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -492.886966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.886966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.811747 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.860 local terms energy: -146.004822 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 15.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -457.411273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.411273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678508 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -126.991 Base-Backbone interact. energy: -1.319 local terms energy: -141.531148 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 14.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -732.276703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.276703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.380281 (E_RNA) where: Base-Base interactions energy: -510.648 where: short stacking energy: -194.994 Base-Backbone interact. energy: -0.493 local terms energy: -230.239592 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -646.493132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.493132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.753889 (E_RNA) where: Base-Base interactions energy: -453.197 where: short stacking energy: -184.247 Base-Backbone interact. energy: 1.896 local terms energy: -199.453461 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 4.261 (S_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: 43 Temperature: 1.028571 Total energy: -665.641774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.641774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.414786 (E_RNA) where: Base-Base interactions energy: -467.303 where: short stacking energy: -184.386 Base-Backbone interact. energy: -2.221 local terms energy: -216.890903 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 20.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -633.922806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.922806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.047155 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.843 local terms energy: -198.577428 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 6.124 (S_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: 1.157143 Total energy: -600.644516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573170 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -161.706 Base-Backbone interact. energy: 1.907 local terms energy: -182.801083 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 4.929 (S_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: 43 Temperature: 1.221429 Total energy: -550.940522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286104 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -146.291 Base-Backbone interact. energy: 4.620 local terms energy: -194.746670 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -500.061095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316499 (E_RNA) where: Base-Base interactions energy: -334.307 where: short stacking energy: -122.488 Base-Backbone interact. energy: -2.112 local terms energy: -176.897844 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 13.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -438.230686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.819593 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -109.110 Base-Backbone interact. energy: -1.554 local terms energy: -136.489575 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 19.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -761.625927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.625927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.080465 (E_RNA) where: Base-Base interactions energy: -535.380 where: short stacking energy: -198.764 Base-Backbone interact. energy: -2.260 local terms energy: -231.440881 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -666.950346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.950346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.846086 (E_RNA) where: Base-Base interactions energy: -472.475 where: short stacking energy: -177.368 Base-Backbone interact. energy: 6.897 local terms energy: -205.268491 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 3.896 (S_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: 44 Temperature: 1.028571 Total energy: -663.040751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.040751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.149264 (E_RNA) where: Base-Base interactions energy: -469.292 where: short stacking energy: -186.001 Base-Backbone interact. energy: -2.741 local terms energy: -212.116059 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 21.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -629.944720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.944720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.190708 (E_RNA) where: Base-Base interactions energy: -457.494 where: short stacking energy: -165.041 Base-Backbone interact. energy: 1.639 local terms energy: -179.335152 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 5.246 (S_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: 44 Temperature: 1.157143 Total energy: -573.559290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.559290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219741 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -154.378 Base-Backbone interact. energy: -1.082 local terms energy: -198.683655 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 24.660 (S_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: 1.221429 Total energy: -545.882247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.882247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.289578 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -140.472 Base-Backbone interact. energy: 1.214 local terms energy: -159.871711 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -513.465910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.935322 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -144.055 Base-Backbone interact. energy: -1.654 local terms energy: -150.044041 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -463.276777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.276777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996779 (E_RNA) where: Base-Base interactions energy: -343.682 where: short stacking energy: -135.890 Base-Backbone interact. energy: -1.291 local terms energy: -140.024287 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 21.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -769.893950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.893950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.649683 (E_RNA) where: Base-Base interactions energy: -554.639 where: short stacking energy: -200.932 Base-Backbone interact. energy: -4.925 local terms energy: -217.086062 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -674.383108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.383108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.230017 (E_RNA) where: Base-Base interactions energy: -481.462 where: short stacking energy: -178.943 Base-Backbone interact. energy: 0.961 local terms energy: -196.728883 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 2.847 (S_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: 45 Temperature: 1.028571 Total energy: -644.930478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.930478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.197528 (E_RNA) where: Base-Base interactions energy: -455.729 where: short stacking energy: -183.319 Base-Backbone interact. energy: -3.373 local terms energy: -208.095801 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 22.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -619.777298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.777298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.370631 (E_RNA) where: Base-Base interactions energy: -469.283 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.609 local terms energy: -156.479303 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -570.717978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903767 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -163.702 Base-Backbone interact. energy: -1.115 local terms energy: -177.549209 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -615.607917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.607917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.754785 (E_RNA) where: Base-Base interactions energy: -440.558 where: short stacking energy: -153.210 Base-Backbone interact. energy: -2.429 local terms energy: -179.768054 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -526.501013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110571 (E_RNA) where: Base-Base interactions energy: -376.216 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.704 local terms energy: -157.190262 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -470.772758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.772758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483079 (E_RNA) where: Base-Base interactions energy: -337.790 where: short stacking energy: -124.998 Base-Backbone interact. energy: 1.536 local terms energy: -154.228435 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 19.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -779.501326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.501326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.532530 (E_RNA) where: Base-Base interactions energy: -557.776 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.493 local terms energy: -228.263194 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -674.760479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.760479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.185044 (E_RNA) where: Base-Base interactions energy: -472.519 where: short stacking energy: -179.261 Base-Backbone interact. energy: 0.362 local terms energy: -205.028174 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -659.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.985255 (E_RNA) where: Base-Base interactions energy: -473.358 where: short stacking energy: -178.772 Base-Backbone interact. energy: -0.597 local terms energy: -202.030430 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -615.229489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.229489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.295086 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -160.535 Base-Backbone interact. energy: -1.394 local terms energy: -176.922097 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -606.674449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.999900 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -143.631 Base-Backbone interact. energy: -2.602 local terms energy: -192.354223 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -553.529842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698947 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.576 local terms energy: -176.818323 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 17.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -564.391639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.391639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093592 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.778 local terms energy: -184.056820 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -461.864128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.796983 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -116.932 Base-Backbone interact. energy: -1.249 local terms energy: -148.779092 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 27.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -740.975218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.975218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.715828 (E_RNA) where: Base-Base interactions energy: -524.566 where: short stacking energy: -189.693 Base-Backbone interact. energy: 1.675 local terms energy: -224.824881 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 6.741 (S_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: 0.964286 Total energy: -690.604672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.604672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.960159 (E_RNA) where: Base-Base interactions energy: -486.166 where: short stacking energy: -184.509 Base-Backbone interact. energy: 3.839 local terms energy: -210.633521 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -631.395680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.395680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.400493 (E_RNA) where: Base-Base interactions energy: -449.888 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.462 local terms energy: -198.050445 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 17.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -615.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.297115 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -162.792 Base-Backbone interact. energy: -2.308 local terms energy: -185.495834 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 8.750 (S_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: 47 Temperature: 1.157143 Total energy: -599.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919308 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -164.003 Base-Backbone interact. energy: 2.810 local terms energy: -165.436330 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -577.684076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454386 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -152.926 Base-Backbone interact. energy: -1.729 local terms energy: -181.118823 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -582.982347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034103 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -169.395 Base-Backbone interact. energy: 1.065 local terms energy: -188.736886 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -477.950888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.950888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963505 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -128.925 Base-Backbone interact. energy: 2.742 local terms energy: -144.867545 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 17.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -770.336562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.336562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.353523 (E_RNA) where: Base-Base interactions energy: -538.704 where: short stacking energy: -196.556 Base-Backbone interact. energy: 0.942 local terms energy: -239.592418 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -655.776792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.776792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.167449 (E_RNA) where: Base-Base interactions energy: -455.263 where: short stacking energy: -167.703 Base-Backbone interact. energy: 0.980 local terms energy: -203.883702 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -629.948828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.948828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.503360 (E_RNA) where: Base-Base interactions energy: -447.410 where: short stacking energy: -168.154 Base-Backbone interact. energy: -1.034 local terms energy: -194.059355 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -613.061336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.222136 (E_RNA) where: Base-Base interactions energy: -448.109 where: short stacking energy: -154.032 Base-Backbone interact. energy: -1.338 local terms energy: -169.775284 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -602.945762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.669884 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -150.379 Base-Backbone interact. energy: -2.969 local terms energy: -171.729672 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -597.906622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132595 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -155.419 Base-Backbone interact. energy: 0.793 local terms energy: -196.031074 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 10.226 (S_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: 48 Temperature: 1.285714 Total energy: -538.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912077 (E_RNA) where: Base-Base interactions energy: -391.754 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.896 local terms energy: -168.262128 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 22.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -480.598613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007721 (E_RNA) where: Base-Base interactions energy: -357.684 where: short stacking energy: -127.233 Base-Backbone interact. energy: 2.293 local terms energy: -152.616577 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 27.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -773.778597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.778597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.806462 (E_RNA) where: Base-Base interactions energy: -550.393 where: short stacking energy: -197.895 Base-Backbone interact. energy: -1.725 local terms energy: -228.688051 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -659.088148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.088148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.661190 (E_RNA) where: Base-Base interactions energy: -468.315 where: short stacking energy: -186.542 Base-Backbone interact. energy: -3.764 local terms energy: -201.582131 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 14.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -675.339883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.339883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.750488 (E_RNA) where: Base-Base interactions energy: -472.504 where: short stacking energy: -179.085 Base-Backbone interact. energy: 2.133 local terms energy: -207.379665 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -625.954403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.954403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.579472 (E_RNA) where: Base-Base interactions energy: -452.613 where: short stacking energy: -159.414 Base-Backbone interact. energy: -1.500 local terms energy: -180.466314 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 8.625 (S_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: 49 Temperature: 1.157143 Total energy: -588.415938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153013 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -144.072 Base-Backbone interact. energy: 4.771 local terms energy: -164.459031 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -584.935387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155869 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -153.347 Base-Backbone interact. energy: -2.124 local terms energy: -176.151115 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 19.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -584.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642005 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.705 local terms energy: -178.592866 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -525.580833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.580833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.760339 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -152.475 Base-Backbone interact. energy: -1.223 local terms energy: -162.891562 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -767.230036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.230036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.955205 (E_RNA) where: Base-Base interactions energy: -539.393 where: short stacking energy: -196.474 Base-Backbone interact. energy: -1.530 local terms energy: -232.032017 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 5.725 (S_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: 50 Temperature: 0.964286 Total energy: -669.642101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.642101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.657771 (E_RNA) where: Base-Base interactions energy: -477.624 where: short stacking energy: -176.142 Base-Backbone interact. energy: -1.947 local terms energy: -204.086943 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 14.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -624.239468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.239468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.532348 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.292 local terms energy: -180.433138 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -651.579848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.579848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.217581 (E_RNA) where: Base-Base interactions energy: -472.071 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.145 local terms energy: -181.001723 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -607.418001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.582529 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -173.004 Base-Backbone interact. energy: -1.746 local terms energy: -182.289145 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 16.165 (S_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: 50 Temperature: 1.221429 Total energy: -610.200246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.200246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.146207 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -152.441 Base-Backbone interact. energy: -1.776 local terms energy: -185.420917 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -571.904431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086697 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.058 local terms energy: -164.737188 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -507.153545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.699879 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.728 local terms energy: -155.362963 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 18.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -762.209140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.209140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.304425 (E_RNA) where: Base-Base interactions energy: -546.779 where: short stacking energy: -176.739 Base-Backbone interact. energy: 0.609 local terms energy: -220.134279 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 4.095 (S_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: 51 Temperature: 0.964286 Total energy: -656.817536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.817536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.187268 (E_RNA) where: Base-Base interactions energy: -482.832 where: short stacking energy: -175.832 Base-Backbone interact. energy: -0.577 local terms energy: -176.778229 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -663.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.478846 (E_RNA) where: Base-Base interactions energy: -472.122 where: short stacking energy: -178.054 Base-Backbone interact. energy: -1.382 local terms energy: -206.974106 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 17.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -654.420141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.420141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.608271 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -162.548 Base-Backbone interact. energy: -1.998 local terms energy: -192.964787 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -604.547689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.134521 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.819 local terms energy: -185.635423 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 12.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -625.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.005257 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -166.450 Base-Backbone interact. energy: -1.914 local terms energy: -189.262799 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 4.382 (S_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: 51 Temperature: 1.285714 Total energy: -541.922059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.922059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169450 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -135.140 Base-Backbone interact. energy: 0.681 local terms energy: -154.970033 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -510.105817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.105817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688863 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -142.747 Base-Backbone interact. energy: 2.937 local terms energy: -162.735447 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -755.518586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.518586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.651839 (E_RNA) where: Base-Base interactions energy: -536.458 where: short stacking energy: -188.073 Base-Backbone interact. energy: -1.856 local terms energy: -224.337411 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -673.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.035845 (E_RNA) where: Base-Base interactions energy: -489.223 where: short stacking energy: -175.986 Base-Backbone interact. energy: -2.266 local terms energy: -186.547412 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -639.778759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.778759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.111968 (E_RNA) where: Base-Base interactions energy: -447.486 where: short stacking energy: -171.795 Base-Backbone interact. energy: 0.355 local terms energy: -204.980909 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -640.973002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.973002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.476299 (E_RNA) where: Base-Base interactions energy: -464.182 where: short stacking energy: -167.776 Base-Backbone interact. energy: -1.304 local terms energy: -176.989546 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -650.283881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.694991 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -159.151 Base-Backbone interact. energy: -2.290 local terms energy: -206.618328 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 6.411 (S_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: 52 Temperature: 1.221429 Total energy: -588.664570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900818 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.751 local terms energy: -195.093062 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -572.711463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974829 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -147.515 Base-Backbone interact. energy: 0.598 local terms energy: -153.755682 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 6.263 (S_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: 52 Temperature: 1.350000 Total energy: -522.590899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041688 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.445 local terms energy: -145.546648 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -752.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.700445 (E_RNA) where: Base-Base interactions energy: -524.148 where: short stacking energy: -186.145 Base-Backbone interact. energy: -1.940 local terms energy: -233.612960 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -673.780945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.780945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.840450 (E_RNA) where: Base-Base interactions energy: -473.021 where: short stacking energy: -169.782 Base-Backbone interact. energy: -1.025 local terms energy: -213.795294 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -651.771023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.771023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.739190 (E_RNA) where: Base-Base interactions energy: -479.423 where: short stacking energy: -165.130 Base-Backbone interact. energy: -1.225 local terms energy: -175.091327 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -690.163354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.163354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.610521 (E_RNA) where: Base-Base interactions energy: -500.117 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.977 local terms energy: -192.516106 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -629.213372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.213372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.157017 (E_RNA) where: Base-Base interactions energy: -454.034 where: short stacking energy: -172.207 Base-Backbone interact. energy: -1.185 local terms energy: -174.937710 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -579.121734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994996 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -150.010 Base-Backbone interact. energy: -1.283 local terms energy: -184.901793 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 10.873 (S_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: 53 Temperature: 1.285714 Total energy: -568.694565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731635 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -138.697 Base-Backbone interact. energy: 0.214 local terms energy: -180.884533 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 11.037 (S_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: 53 Temperature: 1.350000 Total energy: -529.672644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490497 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -134.297 Base-Backbone interact. energy: 0.741 local terms energy: -142.505879 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -769.288380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.288380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.242228 (E_RNA) where: Base-Base interactions energy: -553.878 where: short stacking energy: -193.584 Base-Backbone interact. energy: -1.773 local terms energy: -218.591080 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -669.318493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.810035 (E_RNA) where: Base-Base interactions energy: -475.060 where: short stacking energy: -172.895 Base-Backbone interact. energy: -1.576 local terms energy: -207.173462 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 14.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -708.998659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.998659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.258920 (E_RNA) where: Base-Base interactions energy: -506.699 where: short stacking energy: -181.592 Base-Backbone interact. energy: -1.946 local terms energy: -203.614273 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -641.664410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.664410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.055850 (E_RNA) where: Base-Base interactions energy: -465.173 where: short stacking energy: -157.986 Base-Backbone interact. energy: 1.572 local terms energy: -186.453986 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -628.496887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.496887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.261193 (E_RNA) where: Base-Base interactions energy: -458.580 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.715 local terms energy: -169.965525 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -573.464015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514494 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -142.777 Base-Backbone interact. energy: 1.062 local terms energy: -181.827690 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -548.386186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972154 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -119.983 Base-Backbone interact. energy: -2.242 local terms energy: -174.708042 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -515.084162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789756 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.876 local terms energy: -180.469454 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 14.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -768.886514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.886514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.353881 (E_RNA) where: Base-Base interactions energy: -554.176 where: short stacking energy: -198.887 Base-Backbone interact. energy: 0.737 local terms energy: -221.914852 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 6.467 (S_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: 55 Temperature: 0.964286 Total energy: -718.805012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.805012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.266807 (E_RNA) where: Base-Base interactions energy: -520.515 where: short stacking energy: -194.608 Base-Backbone interact. energy: -0.286 local terms energy: -204.466184 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 6.462 (S_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: 55 Temperature: 1.028571 Total energy: -679.939929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.939929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.075894 (E_RNA) where: Base-Base interactions energy: -490.905 where: short stacking energy: -187.210 Base-Backbone interact. energy: -1.812 local terms energy: -200.358630 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 13.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -630.128876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.128876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.677749 (E_RNA) where: Base-Base interactions energy: -446.935 where: short stacking energy: -159.507 Base-Backbone interact. energy: -1.329 local terms energy: -187.414070 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -620.028109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.028109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.011118 (E_RNA) where: Base-Base interactions energy: -450.154 where: short stacking energy: -144.364 Base-Backbone interact. energy: -2.106 local terms energy: -168.751449 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -553.154027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.154027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610128 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.690 local terms energy: -154.927124 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 8.456 (S_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: 55 Temperature: 1.285714 Total energy: -566.391673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.391673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410422 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -144.726 Base-Backbone interact. energy: 0.939 local terms energy: -155.005322 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -508.809288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.809288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.898899 (E_RNA) where: Base-Base interactions energy: -367.184 where: short stacking energy: -132.885 Base-Backbone interact. energy: 6.187 local terms energy: -162.902156 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 15.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -769.922893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.922893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.334011 (E_RNA) where: Base-Base interactions energy: -538.100 where: short stacking energy: -193.906 Base-Backbone interact. energy: -3.951 local terms energy: -234.282744 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 6.411 (S_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: 56 Temperature: 0.964286 Total energy: -729.525254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.525254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.193198 (E_RNA) where: Base-Base interactions energy: -529.267 where: short stacking energy: -196.837 Base-Backbone interact. energy: -3.218 local terms energy: -201.708176 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -651.724889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.724889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.337204 (E_RNA) where: Base-Base interactions energy: -465.471 where: short stacking energy: -165.231 Base-Backbone interact. energy: 0.146 local terms energy: -195.012458 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -632.248485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.248485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.121581 (E_RNA) where: Base-Base interactions energy: -452.589 where: short stacking energy: -169.913 Base-Backbone interact. energy: 0.316 local terms energy: -196.848541 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 16.873 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -624.687278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.687278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.328220 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -153.446 Base-Backbone interact. energy: -2.441 local terms energy: -176.991463 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -597.713528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083096 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -166.988 Base-Backbone interact. energy: 4.066 local terms energy: -169.165440 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -536.046462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672403 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.700 local terms energy: -149.642405 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -533.647968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331547 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -141.317 Base-Backbone interact. energy: -1.555 local terms energy: -146.882955 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -772.997548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.997548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.108633 (E_RNA) where: Base-Base interactions energy: -550.040 where: short stacking energy: -202.042 Base-Backbone interact. energy: -3.456 local terms energy: -228.612119 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -754.118528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.118528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.916121 (E_RNA) where: Base-Base interactions energy: -535.340 where: short stacking energy: -205.027 Base-Backbone interact. energy: -2.127 local terms energy: -221.449453 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -674.861429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.861429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.234993 (E_RNA) where: Base-Base interactions energy: -512.698 where: short stacking energy: -182.273 Base-Backbone interact. energy: -1.916 local terms energy: -165.621366 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 5.374 (S_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: 1.092857 Total energy: -648.477233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.582836 (E_RNA) where: Base-Base interactions energy: -465.171 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.570 local terms energy: -187.841340 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -613.939278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.318138 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -170.933 Base-Backbone interact. energy: -2.502 local terms energy: -175.753352 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 13.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -610.316807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.316807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442042 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -155.235 Base-Backbone interact. energy: -1.057 local terms energy: -165.018065 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -561.496429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801240 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -149.138 Base-Backbone interact. energy: 2.227 local terms energy: -165.606976 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 18.305 (S_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: 57 Temperature: 1.350000 Total energy: -522.764468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.764468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442587 (E_RNA) where: Base-Base interactions energy: -387.149 where: short stacking energy: -131.698 Base-Backbone interact. energy: -1.666 local terms energy: -148.627624 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 14.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -769.496738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.496738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.649499 (E_RNA) where: Base-Base interactions energy: -547.847 where: short stacking energy: -191.142 Base-Backbone interact. energy: -1.974 local terms energy: -227.827873 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 8.153 (S_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: 58 Temperature: 0.964286 Total energy: -755.011924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.011924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.831426 (E_RNA) where: Base-Base interactions energy: -542.851 where: short stacking energy: -209.326 Base-Backbone interact. energy: -2.850 local terms energy: -214.131025 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -656.937213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.937213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.205902 (E_RNA) where: Base-Base interactions energy: -469.764 where: short stacking energy: -164.144 Base-Backbone interact. energy: 0.392 local terms energy: -194.833923 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 7.269 (S_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: 1.092857 Total energy: -660.837145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.837145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.781343 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -177.519 Base-Backbone interact. energy: -1.806 local terms energy: -191.152309 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -612.107545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.331055 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -148.047 Base-Backbone interact. energy: 1.214 local terms energy: -169.686555 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 2.224 (S_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: 58 Temperature: 1.221429 Total energy: -562.660996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047924 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -137.104 Base-Backbone interact. energy: -4.064 local terms energy: -187.778861 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 16.387 (S_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: 58 Temperature: 1.285714 Total energy: -548.685782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129695 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -150.076 Base-Backbone interact. energy: -1.576 local terms energy: -173.488353 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 20.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -530.329246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.852331 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -125.292 Base-Backbone interact. energy: 0.518 local terms energy: -163.904498 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -773.944959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.944959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.373459 (E_RNA) where: Base-Base interactions energy: -555.992 where: short stacking energy: -194.642 Base-Backbone interact. energy: -4.171 local terms energy: -223.209545 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 9.428 (S_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: 59 Temperature: 0.964286 Total energy: -737.987169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.987169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.716135 (E_RNA) where: Base-Base interactions energy: -514.223 where: short stacking energy: -210.774 Base-Backbone interact. energy: -1.534 local terms energy: -225.958959 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -687.021005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.021005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.531314 (E_RNA) where: Base-Base interactions energy: -502.056 where: short stacking energy: -177.472 Base-Backbone interact. energy: 0.324 local terms energy: -194.798919 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 9.510 (S_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: 1.092857 Total energy: -661.804698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.804698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.288677 (E_RNA) where: Base-Base interactions energy: -478.480 where: short stacking energy: -179.966 Base-Backbone interact. energy: -1.151 local terms energy: -191.658147 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -638.984386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.984386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.655627 (E_RNA) where: Base-Base interactions energy: -464.514 where: short stacking energy: -165.440 Base-Backbone interact. energy: 3.629 local terms energy: -178.769874 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.671 (S_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: 59 Temperature: 1.221429 Total energy: -581.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344862 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -155.074 Base-Backbone interact. energy: -1.313 local terms energy: -181.771478 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 15.958 (S_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: 59 Temperature: 1.285714 Total energy: -543.227334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737588 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -136.476 Base-Backbone interact. energy: 1.980 local terms energy: -161.978503 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 10.510 (S_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: 59 Temperature: 1.350000 Total energy: -537.885493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.764058 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -137.969 Base-Backbone interact. energy: -1.228 local terms energy: -170.275037 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 8.879 (S_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: 60 Temperature: 0.900000 Total energy: -758.941390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.941390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.292307 (E_RNA) where: Base-Base interactions energy: -537.548 where: short stacking energy: -205.327 Base-Backbone interact. energy: -3.301 local terms energy: -221.443922 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -757.550370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.550370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.466899 (E_RNA) where: Base-Base interactions energy: -551.036 where: short stacking energy: -199.301 Base-Backbone interact. energy: -3.407 local terms energy: -211.023851 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -694.065121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.065121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088421 (E_RNA) where: Base-Base interactions energy: -519.152 where: short stacking energy: -178.169 Base-Backbone interact. energy: 4.023 local terms energy: -189.959788 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -657.220202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.220202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.230129 (E_RNA) where: Base-Base interactions energy: -464.068 where: short stacking energy: -173.755 Base-Backbone interact. energy: -1.262 local terms energy: -195.900461 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -644.788276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.788276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.479623 (E_RNA) where: Base-Base interactions energy: -455.261 where: short stacking energy: -173.625 Base-Backbone interact. energy: 0.074 local terms energy: -192.293083 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 2.691 (S_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: 60 Temperature: 1.221429 Total energy: -599.748575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.748575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.139159 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -165.462 Base-Backbone interact. energy: 0.702 local terms energy: -178.898935 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 12.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -545.379174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.379174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039912 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -129.361 Base-Backbone interact. energy: 0.669 local terms energy: -177.936600 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 12.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -515.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927545 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -150.926 Base-Backbone interact. energy: -1.385 local terms energy: -156.899173 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 19.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -778.195860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.195860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.983124 (E_RNA) where: Base-Base interactions energy: -559.119 where: short stacking energy: -206.614 Base-Backbone interact. energy: -1.673 local terms energy: -221.191271 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -744.970711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.970711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.827079 (E_RNA) where: Base-Base interactions energy: -541.916 where: short stacking energy: -194.343 Base-Backbone interact. energy: -2.031 local terms energy: -209.879885 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -699.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.206446 (E_RNA) where: Base-Base interactions energy: -511.368 where: short stacking energy: -184.712 Base-Backbone interact. energy: -1.110 local terms energy: -197.728592 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -692.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.233224 (E_RNA) where: Base-Base interactions energy: -490.449 where: short stacking energy: -185.996 Base-Backbone interact. energy: -1.640 local terms energy: -204.143353 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -647.128890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.128890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.575829 (E_RNA) where: Base-Base interactions energy: -469.393 where: short stacking energy: -177.875 Base-Backbone interact. energy: -1.229 local terms energy: -181.953757 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 5.447 (S_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: 61 Temperature: 1.221429 Total energy: -584.428266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121836 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -166.143 Base-Backbone interact. energy: 5.560 local terms energy: -164.367078 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -587.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974965 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -146.025 Base-Backbone interact. energy: -1.409 local terms energy: -183.759978 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -532.676935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975378 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -158.865 Base-Backbone interact. energy: 3.257 local terms energy: -163.756294 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 14.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -770.027746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.027746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.469136 (E_RNA) where: Base-Base interactions energy: -529.870 where: short stacking energy: -197.696 Base-Backbone interact. energy: -3.437 local terms energy: -240.162148 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -753.390159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.390159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.566963 (E_RNA) where: Base-Base interactions energy: -534.581 where: short stacking energy: -185.525 Base-Backbone interact. energy: -4.585 local terms energy: -221.401331 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -696.582853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.582853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.088791 (E_RNA) where: Base-Base interactions energy: -508.561 where: short stacking energy: -179.956 Base-Backbone interact. energy: -0.462 local terms energy: -199.066392 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -690.979485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.979485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.046675 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -183.284 Base-Backbone interact. energy: -1.532 local terms energy: -209.989916 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -636.673295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.673295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.746955 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -174.468 Base-Backbone interact. energy: -1.734 local terms energy: -184.963762 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -572.022678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.022678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541314 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -156.245 Base-Backbone interact. energy: -1.333 local terms energy: -164.200153 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 8.519 (S_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: 62 Temperature: 1.285714 Total energy: -556.399314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811915 (E_RNA) where: Base-Base interactions energy: -376.088 where: short stacking energy: -145.258 Base-Backbone interact. energy: 0.772 local terms energy: -191.495603 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 10.413 (S_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: 62 Temperature: 1.350000 Total energy: -561.154104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870719 (E_RNA) where: Base-Base interactions energy: -396.655 where: short stacking energy: -141.114 Base-Backbone interact. energy: 2.792 local terms energy: -171.008257 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -791.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.897986 (E_RNA) where: Base-Base interactions energy: -555.997 where: short stacking energy: -212.757 Base-Backbone interact. energy: -1.181 local terms energy: -237.719505 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -754.011859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.011859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.718741 (E_RNA) where: Base-Base interactions energy: -527.940 where: short stacking energy: -186.583 Base-Backbone interact. energy: 0.163 local terms energy: -232.942212 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -707.410050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.029881 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -191.070 Base-Backbone interact. energy: -1.283 local terms energy: -211.144107 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -684.149389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.149389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.875645 (E_RNA) where: Base-Base interactions energy: -466.836 where: short stacking energy: -178.789 Base-Backbone interact. energy: -4.178 local terms energy: -217.861451 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -605.822967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.236270 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.960 local terms energy: -181.833612 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 7.413 (S_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: 63 Temperature: 1.221429 Total energy: -602.954021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.837825 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -167.528 Base-Backbone interact. energy: -3.915 local terms energy: -188.107031 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 11.884 (S_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: 63 Temperature: 1.285714 Total energy: -529.704427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727906 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.517 local terms energy: -155.491474 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 18.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -557.233548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856039 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -138.830 Base-Backbone interact. energy: -1.545 local terms energy: -168.961859 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 9.622 (S_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: -761.901171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.901171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.818170 (E_RNA) where: Base-Base interactions energy: -532.140 where: short stacking energy: -207.678 Base-Backbone interact. energy: -0.207 local terms energy: -232.470527 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -766.915066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.915066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.076590 (E_RNA) where: Base-Base interactions energy: -556.784 where: short stacking energy: -188.335 Base-Backbone interact. energy: -3.892 local terms energy: -213.400524 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -701.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.265299 (E_RNA) where: Base-Base interactions energy: -507.712 where: short stacking energy: -185.228 Base-Backbone interact. energy: -1.486 local terms energy: -198.067069 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -647.414867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.414867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.693985 (E_RNA) where: Base-Base interactions energy: -464.763 where: short stacking energy: -172.592 Base-Backbone interact. energy: -2.214 local terms energy: -183.717804 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -626.801458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.801458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.333854 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -164.566 Base-Backbone interact. energy: -1.264 local terms energy: -191.774043 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -607.016518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.845579 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -161.497 Base-Backbone interact. energy: 0.917 local terms energy: -178.294215 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 5.829 (S_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: 64 Temperature: 1.285714 Total energy: -547.206641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558018 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -124.271 Base-Backbone interact. energy: -0.472 local terms energy: -164.996185 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -550.321576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947096 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -137.557 Base-Backbone interact. energy: -3.113 local terms energy: -170.021288 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 13.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -787.700922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.700922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.733871 (E_RNA) where: Base-Base interactions energy: -555.348 where: short stacking energy: -211.491 Base-Backbone interact. energy: -0.292 local terms energy: -235.093199 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -752.122307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.122307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.134732 (E_RNA) where: Base-Base interactions energy: -544.146 where: short stacking energy: -197.621 Base-Backbone interact. energy: -1.862 local terms energy: -214.126820 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -707.014728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.014728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.465985 (E_RNA) where: Base-Base interactions energy: -514.983 where: short stacking energy: -192.141 Base-Backbone interact. energy: 0.293 local terms energy: -198.775965 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -654.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.898150 (E_RNA) where: Base-Base interactions energy: -465.719 where: short stacking energy: -160.027 Base-Backbone interact. energy: -3.136 local terms energy: -187.043145 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 1.554 (S_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: 65 Temperature: 1.157143 Total energy: -636.241074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.241074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.060101 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -186.161 Base-Backbone interact. energy: -0.299 local terms energy: -199.057157 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -611.600257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.311684 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -151.258 Base-Backbone interact. energy: -2.558 local terms energy: -177.308524 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -546.042653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.042653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354784 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -143.074 Base-Backbone interact. energy: 0.509 local terms energy: -160.361827 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -557.352994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.352994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636224 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -130.910 Base-Backbone interact. energy: -1.232 local terms energy: -180.772484 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -792.651511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.651511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.724448 (E_RNA) where: Base-Base interactions energy: -569.005 where: short stacking energy: -220.514 Base-Backbone interact. energy: -4.649 local terms energy: -222.070904 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -748.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.891986 (E_RNA) where: Base-Base interactions energy: -544.078 where: short stacking energy: -195.144 Base-Backbone interact. energy: -0.548 local terms energy: -209.266472 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -678.420333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.420333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.697286 (E_RNA) where: Base-Base interactions energy: -483.796 where: short stacking energy: -163.908 Base-Backbone interact. energy: -1.907 local terms energy: -197.993974 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -659.107219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.107219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.051799 (E_RNA) where: Base-Base interactions energy: -466.179 where: short stacking energy: -167.442 Base-Backbone interact. energy: 1.756 local terms energy: -195.628635 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -601.858825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763868 (E_RNA) where: Base-Base interactions energy: -447.949 where: short stacking energy: -170.256 Base-Backbone interact. energy: 5.058 local terms energy: -166.873403 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 7.905 (S_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: 66 Temperature: 1.221429 Total energy: -601.959824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.978178 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -155.174 Base-Backbone interact. energy: 5.529 local terms energy: -178.505402 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 14.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -556.996590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744110 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.814 local terms energy: -175.071960 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -514.187813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.187813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944860 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -117.089 Base-Backbone interact. energy: 0.761 local terms energy: -144.002413 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 5.757 (S_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: -789.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.018706 (E_RNA) where: Base-Base interactions energy: -561.509 where: short stacking energy: -212.048 Base-Backbone interact. energy: -0.785 local terms energy: -230.725514 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -726.351517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.351517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.310623 (E_RNA) where: Base-Base interactions energy: -531.012 where: short stacking energy: -193.708 Base-Backbone interact. energy: 5.312 local terms energy: -207.611165 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -685.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.321462 (E_RNA) where: Base-Base interactions energy: -489.437 where: short stacking energy: -177.227 Base-Backbone interact. energy: 0.242 local terms energy: -204.125866 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 7.728 (S_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: 67 Temperature: 1.092857 Total energy: -621.070223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.070223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.323500 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -155.587 Base-Backbone interact. energy: 1.730 local terms energy: -184.133724 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -641.426285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.426285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053414 (E_RNA) where: Base-Base interactions energy: -468.967 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.883 local terms energy: -172.202780 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -606.126472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937298 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.125 local terms energy: -177.382907 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 12.811 (S_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: 67 Temperature: 1.285714 Total energy: -592.347153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164524 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -164.690 Base-Backbone interact. energy: 7.521 local terms energy: -175.246462 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 8.817 (S_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: 67 Temperature: 1.350000 Total energy: -534.967066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085114 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -140.148 Base-Backbone interact. energy: 1.238 local terms energy: -166.125607 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 20.118 (S_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: 68 Temperature: 0.900000 Total energy: -799.967466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.967466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.660008 (E_RNA) where: Base-Base interactions energy: -561.990 where: short stacking energy: -217.820 Base-Backbone interact. energy: -2.197 local terms energy: -238.472277 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -746.486972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.486972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.245457 (E_RNA) where: Base-Base interactions energy: -522.404 where: short stacking energy: -188.435 Base-Backbone interact. energy: -3.230 local terms energy: -227.611437 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -676.447095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.447095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251824 (E_RNA) where: Base-Base interactions energy: -499.698 where: short stacking energy: -187.823 Base-Backbone interact. energy: 2.236 local terms energy: -184.789013 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -622.713098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.713098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.319288 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.976 local terms energy: -179.861694 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -657.065347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.065347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.434295 (E_RNA) where: Base-Base interactions energy: -470.957 where: short stacking energy: -158.417 Base-Backbone interact. energy: 0.318 local terms energy: -187.794470 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -588.729203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445831 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -158.256 Base-Backbone interact. energy: 1.740 local terms energy: -168.835911 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -570.908710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140886 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -141.495 Base-Backbone interact. energy: 3.930 local terms energy: -190.466391 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 15.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -554.326666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440504 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -135.914 Base-Backbone interact. energy: -2.130 local terms energy: -160.436976 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 13.114 (S_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: 69 Temperature: 0.900000 Total energy: -763.879623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.879623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.231088 (E_RNA) where: Base-Base interactions energy: -542.379 where: short stacking energy: -208.702 Base-Backbone interact. energy: -0.658 local terms energy: -223.194910 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -774.418588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.418588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.837396 (E_RNA) where: Base-Base interactions energy: -551.217 where: short stacking energy: -201.021 Base-Backbone interact. energy: -2.297 local terms energy: -231.323328 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -685.998327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.998327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.381132 (E_RNA) where: Base-Base interactions energy: -500.423 where: short stacking energy: -193.198 Base-Backbone interact. energy: -2.676 local terms energy: -189.282591 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -678.763544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.537055 (E_RNA) where: Base-Base interactions energy: -478.849 where: short stacking energy: -173.726 Base-Backbone interact. energy: -1.130 local terms energy: -200.557734 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -590.356508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523874 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -157.563 Base-Backbone interact. energy: -1.606 local terms energy: -174.864333 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -581.495763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.495763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606747 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -151.060 Base-Backbone interact. energy: 0.552 local terms energy: -196.763089 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -571.994185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449558 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.822 local terms energy: -178.228212 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -556.983789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473404 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.819 local terms energy: -166.251327 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 14.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -796.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.992681 (E_RNA) where: Base-Base interactions energy: -588.411 where: short stacking energy: -213.353 Base-Backbone interact. energy: -4.854 local terms energy: -213.727851 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 10.065 (S_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: 70 Temperature: 0.964286 Total energy: -752.641158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.641158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.617936 (E_RNA) where: Base-Base interactions energy: -521.998 where: short stacking energy: -196.805 Base-Backbone interact. energy: -0.494 local terms energy: -233.126105 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -688.243222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.243222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.133967 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -186.270 Base-Backbone interact. energy: -2.137 local terms energy: -217.119180 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -681.225705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.225705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.016570 (E_RNA) where: Base-Base interactions energy: -492.830 where: short stacking energy: -182.339 Base-Backbone interact. energy: -2.091 local terms energy: -187.095775 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -615.528749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.528749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.068623 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.702 local terms energy: -206.208435 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -595.929139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.657948 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -160.010 Base-Backbone interact. energy: 1.670 local terms energy: -169.776412 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -582.536269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529837 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -140.919 Base-Backbone interact. energy: -3.145 local terms energy: -171.262074 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -543.688853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932672 (E_RNA) where: Base-Base interactions energy: -396.668 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.439 local terms energy: -161.825751 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -776.030893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.443901 (E_RNA) where: Base-Base interactions energy: -552.785 where: short stacking energy: -201.745 Base-Backbone interact. energy: -3.290 local terms energy: -230.368763 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -761.140562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.140562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.228370 (E_RNA) where: Base-Base interactions energy: -547.599 where: short stacking energy: -194.278 Base-Backbone interact. energy: 0.349 local terms energy: -216.978274 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -671.811672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.811672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.171729 (E_RNA) where: Base-Base interactions energy: -493.425 where: short stacking energy: -186.465 Base-Backbone interact. energy: -0.875 local terms energy: -184.871279 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -673.021343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.021343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.337051 (E_RNA) where: Base-Base interactions energy: -470.575 where: short stacking energy: -172.175 Base-Backbone interact. energy: -1.114 local terms energy: -205.648608 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -631.623265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.623265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.792427 (E_RNA) where: Base-Base interactions energy: -466.171 where: short stacking energy: -170.797 Base-Backbone interact. energy: 9.365 local terms energy: -184.985929 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 10.169 (S_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: 71 Temperature: 1.221429 Total energy: -583.660983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076457 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -161.462 Base-Backbone interact. energy: -3.532 local terms energy: -160.821697 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -560.363102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274980 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.545 local terms energy: -181.140515 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 12.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -517.609993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.252349 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -145.220 Base-Backbone interact. energy: 1.065 local terms energy: -151.345654 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -771.390843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.390843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.987632 (E_RNA) where: Base-Base interactions energy: -549.740 where: short stacking energy: -207.006 Base-Backbone interact. energy: -1.558 local terms energy: -231.689454 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -769.115655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.115655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.588464 (E_RNA) where: Base-Base interactions energy: -543.679 where: short stacking energy: -215.255 Base-Backbone interact. energy: -0.726 local terms energy: -228.182957 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -691.099358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.099358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.809502 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -187.701 Base-Backbone interact. energy: -2.356 local terms energy: -200.957377 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -658.185985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.185985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.650063 (E_RNA) where: Base-Base interactions energy: -470.358 where: short stacking energy: -176.372 Base-Backbone interact. energy: -1.169 local terms energy: -193.123601 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.464 (S_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: 72 Temperature: 1.157143 Total energy: -618.060119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.086272 (E_RNA) where: Base-Base interactions energy: -443.601 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.784 local terms energy: -187.700876 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -577.186227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015888 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -148.645 Base-Backbone interact. energy: -1.604 local terms energy: -175.117152 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -545.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754629 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.923 local terms energy: -174.346393 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -506.394837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.394837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.844764 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -127.083 Base-Backbone interact. energy: 2.581 local terms energy: -156.275400 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -766.823472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.823472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.526987 (E_RNA) where: Base-Base interactions energy: -553.546 where: short stacking energy: -208.250 Base-Backbone interact. energy: -2.317 local terms energy: -221.664154 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -759.460212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.460212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.876813 (E_RNA) where: Base-Base interactions energy: -533.819 where: short stacking energy: -214.683 Base-Backbone interact. energy: -0.558 local terms energy: -229.498998 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -695.890701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.890701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.883556 (E_RNA) where: Base-Base interactions energy: -499.511 where: short stacking energy: -173.910 Base-Backbone interact. energy: -2.246 local terms energy: -195.126392 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -681.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.464991 (E_RNA) where: Base-Base interactions energy: -487.365 where: short stacking energy: -182.275 Base-Backbone interact. energy: -2.592 local terms energy: -197.507609 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -627.593176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.593176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.188422 (E_RNA) where: Base-Base interactions energy: -452.488 where: short stacking energy: -171.108 Base-Backbone interact. energy: 2.830 local terms energy: -186.529858 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -547.271057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399935 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -152.826 Base-Backbone interact. energy: 1.132 local terms energy: -164.571605 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 17.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -582.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716332 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -148.982 Base-Backbone interact. energy: 0.482 local terms energy: -172.129823 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 17.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -539.503367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.890870 (E_RNA) where: Base-Base interactions energy: -382.303 where: short stacking energy: -153.239 Base-Backbone interact. energy: -1.264 local terms energy: -165.324730 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -750.019548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.019548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.245884 (E_RNA) where: Base-Base interactions energy: -544.415 where: short stacking energy: -203.113 Base-Backbone interact. energy: -1.050 local terms energy: -209.780447 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -752.480615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.480615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.077913 (E_RNA) where: Base-Base interactions energy: -528.947 where: short stacking energy: -194.585 Base-Backbone interact. energy: -2.062 local terms energy: -231.068955 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -685.109038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.109038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.873216 (E_RNA) where: Base-Base interactions energy: -496.731 where: short stacking energy: -177.140 Base-Backbone interact. energy: 0.292 local terms energy: -194.433979 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -690.919163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.919163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.916722 (E_RNA) where: Base-Base interactions energy: -483.985 where: short stacking energy: -184.587 Base-Backbone interact. energy: -2.659 local terms energy: -206.272748 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 1.998 (S_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: 1.157143 Total energy: -612.798243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.798243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.724492 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -179.741 Base-Backbone interact. energy: -1.616 local terms energy: -183.601778 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -604.843838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.376464 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -154.059 Base-Backbone interact. energy: 1.423 local terms energy: -185.107314 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 16.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -543.415157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153320 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -139.141 Base-Backbone interact. energy: -2.109 local terms energy: -148.449356 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -499.260071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.260071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445304 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -135.755 Base-Backbone interact. energy: 0.531 local terms energy: -162.059104 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 20.185 (S_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: -749.065929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.065929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.346015 (E_RNA) where: Base-Base interactions energy: -527.035 where: short stacking energy: -210.096 Base-Backbone interact. energy: -0.986 local terms energy: -228.324698 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -760.649898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.649898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.531462 (E_RNA) where: Base-Base interactions energy: -553.069 where: short stacking energy: -207.898 Base-Backbone interact. energy: -0.553 local terms energy: -215.909014 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -682.528318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.528318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.152200 (E_RNA) where: Base-Base interactions energy: -494.111 where: short stacking energy: -183.813 Base-Backbone interact. energy: -0.994 local terms energy: -193.047522 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -664.837077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.837077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.107171 (E_RNA) where: Base-Base interactions energy: -478.552 where: short stacking energy: -168.814 Base-Backbone interact. energy: -2.435 local terms energy: -185.120416 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -605.793441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.645783 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -159.738 Base-Backbone interact. energy: 0.377 local terms energy: -181.838013 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -605.597921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721432 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -148.043 Base-Backbone interact. energy: 0.306 local terms energy: -196.867882 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -571.718755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514335 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -160.441 Base-Backbone interact. energy: 2.456 local terms energy: -163.221573 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -505.555679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.555679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640903 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.674 local terms energy: -148.512808 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -769.097658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.097658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.511864 (E_RNA) where: Base-Base interactions energy: -544.343 where: short stacking energy: -208.211 Base-Backbone interact. energy: -0.688 local terms energy: -235.481154 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 11.414 (S_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: 76 Temperature: 0.964286 Total energy: -734.028888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.028888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.131443 (E_RNA) where: Base-Base interactions energy: -521.657 where: short stacking energy: -201.297 Base-Backbone interact. energy: -1.421 local terms energy: -219.053028 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -666.423341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.423341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.707393 (E_RNA) where: Base-Base interactions energy: -477.013 where: short stacking energy: -177.221 Base-Backbone interact. energy: -2.153 local terms energy: -192.541100 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -665.159132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.159132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.637489 (E_RNA) where: Base-Base interactions energy: -472.814 where: short stacking energy: -180.652 Base-Backbone interact. energy: 1.037 local terms energy: -193.860430 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -621.367740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.367740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.515716 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -167.532 Base-Backbone interact. energy: -1.732 local terms energy: -198.980595 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -583.545547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102108 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -154.780 Base-Backbone interact. energy: -1.052 local terms energy: -178.917288 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 15.557 (S_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: 76 Temperature: 1.285714 Total energy: -525.836211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.836211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284805 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -138.148 Base-Backbone interact. energy: -0.458 local terms energy: -168.169509 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 14.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -557.013926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142899 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -154.082 Base-Backbone interact. energy: 2.720 local terms energy: -173.679532 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -756.682477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.682477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.784138 (E_RNA) where: Base-Base interactions energy: -548.898 where: short stacking energy: -206.014 Base-Backbone interact. energy: -0.797 local terms energy: -215.089070 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -766.703698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.703698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.647047 (E_RNA) where: Base-Base interactions energy: -550.642 where: short stacking energy: -211.551 Base-Backbone interact. energy: 0.073 local terms energy: -224.077824 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -674.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.987029 (E_RNA) where: Base-Base interactions energy: -495.550 where: short stacking energy: -184.731 Base-Backbone interact. energy: 1.015 local terms energy: -188.451657 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -640.901112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.901112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.118762 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -174.860 Base-Backbone interact. energy: -1.448 local terms energy: -200.124800 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 14.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -652.437491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.437491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.194858 (E_RNA) where: Base-Base interactions energy: -474.208 where: short stacking energy: -173.749 Base-Backbone interact. energy: 1.511 local terms energy: -180.497857 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -572.826315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225862 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.761 local terms energy: -175.819987 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 17.400 (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: 77 Temperature: 1.285714 Total energy: -529.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079208 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -149.895 Base-Backbone interact. energy: 0.294 local terms energy: -164.975414 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -567.008483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989504 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.770 local terms energy: -165.204300 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -767.767206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.767206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.929014 (E_RNA) where: Base-Base interactions energy: -538.111 where: short stacking energy: -202.324 Base-Backbone interact. energy: -1.701 local terms energy: -234.116960 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -755.564469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.564469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.158420 (E_RNA) where: Base-Base interactions energy: -528.552 where: short stacking energy: -192.936 Base-Backbone interact. energy: -1.817 local terms energy: -232.789763 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -691.637232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.637232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.285205 (E_RNA) where: Base-Base interactions energy: -495.113 where: short stacking energy: -185.903 Base-Backbone interact. energy: 0.422 local terms energy: -205.594622 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -677.782181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.768617 (E_RNA) where: Base-Base interactions energy: -470.295 where: short stacking energy: -170.874 Base-Backbone interact. energy: -1.307 local terms energy: -213.166191 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -665.254642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.254642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.171405 (E_RNA) where: Base-Base interactions energy: -464.454 where: short stacking energy: -173.308 Base-Backbone interact. energy: -1.695 local terms energy: -201.022796 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -582.571431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937722 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -167.240 Base-Backbone interact. energy: 4.926 local terms energy: -161.825345 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 14.366 (S_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: 78 Temperature: 1.285714 Total energy: -557.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764785 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -142.418 Base-Backbone interact. energy: -1.215 local terms energy: -179.847430 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 19.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -510.422907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031225 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -136.795 Base-Backbone interact. energy: 0.295 local terms energy: -158.612131 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -772.016746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.016746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.993796 (E_RNA) where: Base-Base interactions energy: -538.271 where: short stacking energy: -202.862 Base-Backbone interact. energy: -1.689 local terms energy: -240.034188 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -740.996421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.996421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.765452 (E_RNA) where: Base-Base interactions energy: -528.764 where: short stacking energy: -196.458 Base-Backbone interact. energy: 0.402 local terms energy: -222.403803 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -678.642313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.642313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.554346 (E_RNA) where: Base-Base interactions energy: -496.674 where: short stacking energy: -186.946 Base-Backbone interact. energy: -1.934 local terms energy: -186.945596 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -664.746089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.746089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.081781 (E_RNA) where: Base-Base interactions energy: -483.586 where: short stacking energy: -176.316 Base-Backbone interact. energy: 4.919 local terms energy: -186.414888 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -629.651082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.651082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.748797 (E_RNA) where: Base-Base interactions energy: -459.084 where: short stacking energy: -162.074 Base-Backbone interact. energy: -2.420 local terms energy: -178.244275 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -582.801524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408757 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -142.435 Base-Backbone interact. energy: 0.606 local terms energy: -180.026720 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -558.958217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351231 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -143.145 Base-Backbone interact. energy: 0.617 local terms energy: -164.037810 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 12.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -502.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.664000 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -146.053 Base-Backbone interact. energy: -1.643 local terms energy: -157.813011 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 13.127 (S_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: -775.083543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.083543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.177684 (E_RNA) where: Base-Base interactions energy: -556.848 where: short stacking energy: -199.489 Base-Backbone interact. energy: -1.652 local terms energy: -221.677331 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -737.972009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.937369 (E_RNA) where: Base-Base interactions energy: -522.932 where: short stacking energy: -188.120 Base-Backbone interact. energy: -4.246 local terms energy: -216.759505 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -693.583054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.583054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.576689 (E_RNA) where: Base-Base interactions energy: -489.874 where: short stacking energy: -174.488 Base-Backbone interact. energy: -1.327 local terms energy: -203.375962 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -653.964893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.964893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.395888 (E_RNA) where: Base-Base interactions energy: -476.974 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.379 local terms energy: -182.043327 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -622.133922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.133922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.564144 (E_RNA) where: Base-Base interactions energy: -450.080 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.105 local terms energy: -189.378383 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 17.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -619.085884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.085884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.117450 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -153.792 Base-Backbone interact. energy: -2.147 local terms energy: -170.973036 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -575.424011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443676 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -151.111 Base-Backbone interact. energy: 0.274 local terms energy: -180.420812 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -487.891264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.891264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.166492 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.612 local terms energy: -136.113975 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 16.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -748.157992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.157992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.505449 (E_RNA) where: Base-Base interactions energy: -518.212 where: short stacking energy: -187.554 Base-Backbone interact. energy: 0.260 local terms energy: -241.553148 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -766.772393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.772393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.258803 (E_RNA) where: Base-Base interactions energy: -547.167 where: short stacking energy: -205.775 Base-Backbone interact. energy: -1.863 local terms energy: -225.229006 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -689.234480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.666331 (E_RNA) where: Base-Base interactions energy: -484.080 where: short stacking energy: -183.934 Base-Backbone interact. energy: -1.327 local terms energy: -205.258977 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.432 (S_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: 1.092857 Total energy: -640.984312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.984312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.389938 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -171.345 Base-Backbone interact. energy: -1.514 local terms energy: -184.528009 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -626.837958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.837958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.057726 (E_RNA) where: Base-Base interactions energy: -458.130 where: short stacking energy: -164.314 Base-Backbone interact. energy: 0.573 local terms energy: -176.500456 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -565.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281271 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -125.255 Base-Backbone interact. energy: 1.319 local terms energy: -175.418660 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 10.462 (S_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: 81 Temperature: 1.285714 Total energy: -581.906413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834781 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.038 local terms energy: -164.328206 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 9.928 (S_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: 81 Temperature: 1.350000 Total energy: -513.275057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.620308 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -140.271 Base-Backbone interact. energy: 0.089 local terms energy: -157.391541 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -775.056015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.056015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.180131 (E_RNA) where: Base-Base interactions energy: -546.036 where: short stacking energy: -211.828 Base-Backbone interact. energy: 0.819 local terms energy: -236.963776 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 7.124 (S_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: 0.964286 Total energy: -752.127064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.302217 (E_RNA) where: Base-Base interactions energy: -543.110 where: short stacking energy: -178.969 Base-Backbone interact. energy: -4.473 local terms energy: -211.719239 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 7.175 (S_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: 82 Temperature: 1.028571 Total energy: -673.540922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.540922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.511121 (E_RNA) where: Base-Base interactions energy: -477.253 where: short stacking energy: -166.543 Base-Backbone interact. energy: 4.993 local terms energy: -209.251543 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -675.920341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.920341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.298705 (E_RNA) where: Base-Base interactions energy: -471.917 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.821 local terms energy: -204.560906 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 1.378 (S_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: 82 Temperature: 1.157143 Total energy: -609.323565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707465 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -151.689 Base-Backbone interact. energy: 3.923 local terms energy: -188.792064 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 4.384 (S_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: 82 Temperature: 1.221429 Total energy: -639.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.107182 (E_RNA) where: Base-Base interactions energy: -471.681 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.589 local terms energy: -172.837532 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 5.247 (S_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: 82 Temperature: 1.285714 Total energy: -557.595486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588165 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -136.712 Base-Backbone interact. energy: -1.212 local terms energy: -158.150456 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -568.068217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082783 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -141.294 Base-Backbone interact. energy: 0.487 local terms energy: -177.757711 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -778.419085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.419085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.537628 (E_RNA) where: Base-Base interactions energy: -552.171 where: short stacking energy: -220.974 Base-Backbone interact. energy: -0.916 local terms energy: -234.451456 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 9.119 (S_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: 0.964286 Total energy: -745.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.587710 (E_RNA) where: Base-Base interactions energy: -533.417 where: short stacking energy: -202.580 Base-Backbone interact. energy: -2.455 local terms energy: -214.715814 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -685.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.040449 (E_RNA) where: Base-Base interactions energy: -487.630 where: short stacking energy: -187.249 Base-Backbone interact. energy: -2.602 local terms energy: -204.808347 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -683.371170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.956002 (E_RNA) where: Base-Base interactions energy: -487.024 where: short stacking energy: -186.666 Base-Backbone interact. energy: -1.085 local terms energy: -195.846501 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.585 (S_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: 83 Temperature: 1.157143 Total energy: -598.519489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682510 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.750 local terms energy: -187.785263 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -598.882976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.307891 (E_RNA) where: Base-Base interactions energy: -450.247 where: short stacking energy: -170.557 Base-Backbone interact. energy: 2.254 local terms energy: -160.315215 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 9.425 (S_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: 83 Temperature: 1.285714 Total energy: -548.300746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.300746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416350 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.663 local terms energy: -161.697966 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -547.246484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944512 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -136.812 Base-Backbone interact. energy: 2.004 local terms energy: -170.275592 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 9.698 (S_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: -777.560576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.560576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.443549 (E_RNA) where: Base-Base interactions energy: -567.051 where: short stacking energy: -210.035 Base-Backbone interact. energy: -0.747 local terms energy: -216.645888 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -761.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.370561 (E_RNA) where: Base-Base interactions energy: -529.210 where: short stacking energy: -218.605 Base-Backbone interact. energy: 0.193 local terms energy: -240.353729 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -694.229096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.229096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.286739 (E_RNA) where: Base-Base interactions energy: -480.937 where: short stacking energy: -183.751 Base-Backbone interact. energy: -1.815 local terms energy: -225.534303 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 14.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -633.917727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.917727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.934537 (E_RNA) where: Base-Base interactions energy: -458.394 where: short stacking energy: -162.667 Base-Backbone interact. energy: 0.267 local terms energy: -176.808484 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -573.641670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305467 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -147.330 Base-Backbone interact. energy: 2.366 local terms energy: -171.136446 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.664 (S_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: 84 Temperature: 1.221429 Total energy: -584.191142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385179 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -152.409 Base-Backbone interact. energy: 0.902 local terms energy: -158.577817 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 4.194 (S_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: 84 Temperature: 1.285714 Total energy: -588.572245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091566 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -160.549 Base-Backbone interact. energy: 0.027 local terms energy: -177.139851 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -537.710287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267715 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.902 local terms energy: -154.317585 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 9.557 (S_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: -800.538167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.538167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.604785 (E_RNA) where: Base-Base interactions energy: -569.881 where: short stacking energy: -210.754 Base-Backbone interact. energy: -0.892 local terms energy: -235.831774 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -745.547723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.547723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.218025 (E_RNA) where: Base-Base interactions energy: -536.882 where: short stacking energy: -187.283 Base-Backbone interact. energy: -1.361 local terms energy: -214.975276 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -695.612137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.612137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.147421 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -185.267 Base-Backbone interact. energy: 0.601 local terms energy: -207.134134 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -640.621082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.621082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.406454 (E_RNA) where: Base-Base interactions energy: -452.824 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.195 local terms energy: -189.386809 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -583.217700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825827 (E_RNA) where: Base-Base interactions energy: -413.066 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.433 local terms energy: -183.326967 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -570.980710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180235 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -147.067 Base-Backbone interact. energy: 5.053 local terms energy: -154.777517 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -573.864233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203546 (E_RNA) where: Base-Base interactions energy: -408.589 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.998 local terms energy: -174.616793 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -544.382892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.382892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223278 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -135.017 Base-Backbone interact. energy: -2.833 local terms energy: -156.853285 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 12.840 (S_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: -793.706977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.706977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.826248 (E_RNA) where: Base-Base interactions energy: -567.124 where: short stacking energy: -208.442 Base-Backbone interact. energy: -1.567 local terms energy: -231.135073 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -738.452561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.452561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.132797 (E_RNA) where: Base-Base interactions energy: -519.981 where: short stacking energy: -197.088 Base-Backbone interact. energy: -1.971 local terms energy: -223.181550 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -694.509557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.509557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.792476 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -189.636 Base-Backbone interact. energy: -1.369 local terms energy: -215.516606 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -650.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.893580 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.040 local terms energy: -202.981174 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -626.887402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.887402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.456568 (E_RNA) where: Base-Base interactions energy: -456.111 where: short stacking energy: -175.181 Base-Backbone interact. energy: 0.639 local terms energy: -187.985132 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 16.569 (S_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: 86 Temperature: 1.221429 Total energy: -577.665258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488791 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.945 local terms energy: -180.108934 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -572.929405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133675 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -146.344 Base-Backbone interact. energy: 1.461 local terms energy: -161.114450 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -556.224824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.487954 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.034 local terms energy: -167.431317 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 18.263 (S_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: -768.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.258342 (E_RNA) where: Base-Base interactions energy: -547.641 where: short stacking energy: -196.523 Base-Backbone interact. energy: -0.353 local terms energy: -228.264235 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -756.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.586538 (E_RNA) where: Base-Base interactions energy: -541.187 where: short stacking energy: -203.631 Base-Backbone interact. energy: -2.882 local terms energy: -219.517676 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 6.622 (S_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: 87 Temperature: 1.028571 Total energy: -708.721146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.721146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.074341 (E_RNA) where: Base-Base interactions energy: -499.270 where: short stacking energy: -185.892 Base-Backbone interact. energy: 0.303 local terms energy: -223.107683 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 13.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -658.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.305505 (E_RNA) where: Base-Base interactions energy: -453.732 where: short stacking energy: -173.807 Base-Backbone interact. energy: -0.522 local terms energy: -208.051217 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -622.374108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.374108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.426081 (E_RNA) where: Base-Base interactions energy: -456.666 where: short stacking energy: -156.974 Base-Backbone interact. energy: 2.562 local terms energy: -185.321867 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 17.052 (S_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: 87 Temperature: 1.221429 Total energy: -607.598093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561578 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -146.695 Base-Backbone interact. energy: 2.129 local terms energy: -196.263314 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 4.963 (S_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: 87 Temperature: 1.285714 Total energy: -559.882604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005012 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -148.776 Base-Backbone interact. energy: -2.379 local terms energy: -155.914520 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -567.738853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072263 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -166.237 Base-Backbone interact. energy: -1.022 local terms energy: -172.637073 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 17.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -772.945743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.945743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.618752 (E_RNA) where: Base-Base interactions energy: -538.041 where: short stacking energy: -209.571 Base-Backbone interact. energy: -4.364 local terms energy: -237.213620 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -755.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.672334 (E_RNA) where: Base-Base interactions energy: -524.653 where: short stacking energy: -189.813 Base-Backbone interact. energy: -3.041 local terms energy: -234.977834 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 7.390 (S_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: 88 Temperature: 1.028571 Total energy: -710.223162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.223162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.822095 (E_RNA) where: Base-Base interactions energy: -506.835 where: short stacking energy: -193.769 Base-Backbone interact. energy: -2.411 local terms energy: -210.576683 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -647.243950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.243950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.238735 (E_RNA) where: Base-Base interactions energy: -455.861 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.339 local terms energy: -192.039366 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -629.763035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.763035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.537811 (E_RNA) where: Base-Base interactions energy: -458.276 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.425 local terms energy: -180.836601 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -614.342288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.760666 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -156.521 Base-Backbone interact. energy: -1.670 local terms energy: -177.286356 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -568.381606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.065420 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -172.527 Base-Backbone interact. energy: 4.266 local terms energy: -173.097979 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 17.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -538.734510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.734510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170429 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -148.941 Base-Backbone interact. energy: 0.847 local terms energy: -163.907661 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -777.286793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.286793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.901904 (E_RNA) where: Base-Base interactions energy: -547.638 where: short stacking energy: -220.271 Base-Backbone interact. energy: -0.643 local terms energy: -236.620628 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -769.553550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.553550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.843801 (E_RNA) where: Base-Base interactions energy: -551.377 where: short stacking energy: -198.555 Base-Backbone interact. energy: -4.101 local terms energy: -221.365143 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -702.687914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.687914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.617972 (E_RNA) where: Base-Base interactions energy: -493.942 where: short stacking energy: -197.407 Base-Backbone interact. energy: -1.679 local terms energy: -214.996906 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -677.210033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.385970 (E_RNA) where: Base-Base interactions energy: -483.861 where: short stacking energy: -176.044 Base-Backbone interact. energy: 0.117 local terms energy: -194.641084 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -632.914125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.914125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.319235 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.074 local terms energy: -195.194653 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -600.276569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780294 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -153.450 Base-Backbone interact. energy: 6.172 local terms energy: -169.737475 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 9.504 (S_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: 89 Temperature: 1.285714 Total energy: -567.662010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711723 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -154.866 Base-Backbone interact. energy: -1.858 local terms energy: -151.716001 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 18.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -516.421776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.421776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898588 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.159 local terms energy: -150.853617 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -776.572216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.572216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.344726 (E_RNA) where: Base-Base interactions energy: -552.972 where: short stacking energy: -211.856 Base-Backbone interact. energy: 4.120 local terms energy: -234.492344 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -738.876970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.876970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.037564 (E_RNA) where: Base-Base interactions energy: -523.125 where: short stacking energy: -201.383 Base-Backbone interact. energy: -0.510 local terms energy: -224.403023 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -709.027834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.027834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.851382 (E_RNA) where: Base-Base interactions energy: -491.421 where: short stacking energy: -190.684 Base-Backbone interact. energy: -0.910 local terms energy: -217.521062 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -691.664037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.517038 (E_RNA) where: Base-Base interactions energy: -491.080 where: short stacking energy: -182.292 Base-Backbone interact. energy: 0.319 local terms energy: -208.756036 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -625.708544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.708544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.664333 (E_RNA) where: Base-Base interactions energy: -460.740 where: short stacking energy: -167.418 Base-Backbone interact. energy: 0.668 local terms energy: -177.592452 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 11.956 (S_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: 90 Temperature: 1.221429 Total energy: -621.254200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.254200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.680400 (E_RNA) where: Base-Base interactions energy: -452.556 where: short stacking energy: -155.706 Base-Backbone interact. energy: -2.583 local terms energy: -171.541187 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -560.666289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087188 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -140.719 Base-Backbone interact. energy: 2.722 local terms energy: -161.145798 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -567.208998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412251 (E_RNA) where: Base-Base interactions energy: -396.607 where: short stacking energy: -152.912 Base-Backbone interact. energy: 1.005 local terms energy: -179.810408 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -763.887350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.887350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.711836 (E_RNA) where: Base-Base interactions energy: -537.688 where: short stacking energy: -200.106 Base-Backbone interact. energy: -2.070 local terms energy: -230.954482 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -750.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.669665 (E_RNA) where: Base-Base interactions energy: -538.884 where: short stacking energy: -191.053 Base-Backbone interact. energy: -2.317 local terms energy: -217.469129 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -719.278959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.278959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.418732 (E_RNA) where: Base-Base interactions energy: -519.890 where: short stacking energy: -201.501 Base-Backbone interact. energy: 2.152 local terms energy: -204.680943 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -702.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.668919 (E_RNA) where: Base-Base interactions energy: -500.132 where: short stacking energy: -170.262 Base-Backbone interact. energy: -2.472 local terms energy: -207.064987 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -650.160133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.160133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.143557 (E_RNA) where: Base-Base interactions energy: -492.879 where: short stacking energy: -171.330 Base-Backbone interact. energy: -3.091 local terms energy: -168.173426 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 13.983 (S_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: 1.221429 Total energy: -611.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.700633 (E_RNA) where: Base-Base interactions energy: -450.455 where: short stacking energy: -166.547 Base-Backbone interact. energy: 0.678 local terms energy: -165.924209 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -584.137445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290484 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -167.466 Base-Backbone interact. energy: 0.295 local terms energy: -179.915258 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -564.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913839 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.081 local terms energy: -161.460407 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -775.714060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.714060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.176765 (E_RNA) where: Base-Base interactions energy: -544.917 where: short stacking energy: -208.761 Base-Backbone interact. energy: 0.336 local terms energy: -239.596448 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -754.922015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.922015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.530017 (E_RNA) where: Base-Base interactions energy: -555.853 where: short stacking energy: -198.952 Base-Backbone interact. energy: 0.255 local terms energy: -205.931743 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -679.831675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.831675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.814497 (E_RNA) where: Base-Base interactions energy: -477.216 where: short stacking energy: -183.731 Base-Backbone interact. energy: -1.398 local terms energy: -207.200466 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -716.847363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.847363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.551912 (E_RNA) where: Base-Base interactions energy: -516.771 where: short stacking energy: -194.616 Base-Backbone interact. energy: -2.311 local terms energy: -202.469302 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -620.282438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.282438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.591831 (E_RNA) where: Base-Base interactions energy: -455.542 where: short stacking energy: -181.711 Base-Backbone interact. energy: -1.639 local terms energy: -172.410805 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -613.958403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.958403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.239768 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -147.417 Base-Backbone interact. energy: -1.016 local terms energy: -187.608963 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 6.281 (S_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: 92 Temperature: 1.285714 Total energy: -571.437870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.771765 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -153.841 Base-Backbone interact. energy: 0.043 local terms energy: -196.533216 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -591.005881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018568 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.403 local terms energy: -179.320540 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -769.169654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.169654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.498662 (E_RNA) where: Base-Base interactions energy: -540.214 where: short stacking energy: -209.280 Base-Backbone interact. energy: 1.328 local terms energy: -236.613119 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -748.954113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.954113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.968799 (E_RNA) where: Base-Base interactions energy: -554.382 where: short stacking energy: -201.569 Base-Backbone interact. energy: -1.475 local terms energy: -199.111867 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -736.255105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.255105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.935643 (E_RNA) where: Base-Base interactions energy: -517.684 where: short stacking energy: -200.564 Base-Backbone interact. energy: 3.616 local terms energy: -223.868264 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -710.793695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.793695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.515302 (E_RNA) where: Base-Base interactions energy: -517.613 where: short stacking energy: -192.648 Base-Backbone interact. energy: 2.755 local terms energy: -201.657070 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 5.722 (S_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: 93 Temperature: 1.157143 Total energy: -639.758332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.758332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.867398 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -160.811 Base-Backbone interact. energy: -1.580 local terms energy: -207.302756 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 8.109 (S_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: 93 Temperature: 1.221429 Total energy: -627.525962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.525962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.813056 (E_RNA) where: Base-Base interactions energy: -465.061 where: short stacking energy: -170.790 Base-Backbone interact. energy: -4.319 local terms energy: -166.433078 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -572.196403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.196403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887862 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -163.477 Base-Backbone interact. energy: -1.549 local terms energy: -160.153084 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -567.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942792 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -168.927 Base-Backbone interact. energy: -1.580 local terms energy: -189.302131 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 24.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -787.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.368726 (E_RNA) where: Base-Base interactions energy: -555.362 where: short stacking energy: -206.378 Base-Backbone interact. energy: -1.718 local terms energy: -237.289099 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -777.119414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.119414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.273621 (E_RNA) where: Base-Base interactions energy: -537.925 where: short stacking energy: -207.884 Base-Backbone interact. energy: -0.937 local terms energy: -246.411469 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 8.154 (S_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: 1.028571 Total energy: -737.776928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.557591 (E_RNA) where: Base-Base interactions energy: -544.592 where: short stacking energy: -200.210 Base-Backbone interact. energy: -1.183 local terms energy: -195.782848 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -680.142155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.142155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.576761 (E_RNA) where: Base-Base interactions energy: -495.686 where: short stacking energy: -189.121 Base-Backbone interact. energy: 0.593 local terms energy: -186.483714 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -626.581567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.581567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.015129 (E_RNA) where: Base-Base interactions energy: -452.248 where: short stacking energy: -163.592 Base-Backbone interact. energy: 0.184 local terms energy: -185.951138 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -595.425080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301961 (E_RNA) where: Base-Base interactions energy: -458.957 where: short stacking energy: -163.052 Base-Backbone interact. energy: 7.240 local terms energy: -157.584342 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 13.877 (S_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: 94 Temperature: 1.285714 Total energy: -578.541000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444209 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -155.329 Base-Backbone interact. energy: 2.780 local terms energy: -171.628379 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -581.480440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379988 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -147.223 Base-Backbone interact. energy: -1.707 local terms energy: -180.343470 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 12.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -795.619706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.619706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.448304 (E_RNA) where: Base-Base interactions energy: -565.260 where: short stacking energy: -214.174 Base-Backbone interact. energy: -1.241 local terms energy: -234.947014 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 5.829 (S_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: 0.964286 Total energy: -779.734816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.734816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.044778 (E_RNA) where: Base-Base interactions energy: -551.026 where: short stacking energy: -198.983 Base-Backbone interact. energy: -0.337 local terms energy: -236.681146 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 8.310 (S_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: 1.028571 Total energy: -721.367669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.367669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.611415 (E_RNA) where: Base-Base interactions energy: -514.685 where: short stacking energy: -183.407 Base-Backbone interact. energy: -2.549 local terms energy: -209.377249 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -668.568991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.568991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.868506 (E_RNA) where: Base-Base interactions energy: -480.875 where: short stacking energy: -174.708 Base-Backbone interact. energy: 0.444 local terms energy: -189.436992 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.300 (S_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: 95 Temperature: 1.157143 Total energy: -617.304542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.304542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.904485 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -162.346 Base-Backbone interact. energy: 3.010 local terms energy: -186.792361 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 8.600 (S_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: 95 Temperature: 1.221429 Total energy: -615.197172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.197172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561437 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -170.935 Base-Backbone interact. energy: -1.492 local terms energy: -188.584981 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -574.704417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066504 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -152.341 Base-Backbone interact. energy: 2.324 local terms energy: -164.649997 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 18.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -574.391519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012017 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -153.790 Base-Backbone interact. energy: 0.779 local terms energy: -163.143184 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -807.628623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.628623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.746878 (E_RNA) where: Base-Base interactions energy: -578.242 where: short stacking energy: -223.354 Base-Backbone interact. energy: -2.227 local terms energy: -233.278803 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -754.146143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.146143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.334782 (E_RNA) where: Base-Base interactions energy: -531.110 where: short stacking energy: -195.445 Base-Backbone interact. energy: -1.198 local terms energy: -230.027244 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 8.189 (S_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: 96 Temperature: 1.028571 Total energy: -731.816094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.816094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.241122 (E_RNA) where: Base-Base interactions energy: -512.582 where: short stacking energy: -202.094 Base-Backbone interact. energy: -1.069 local terms energy: -223.590926 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -686.093698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.093698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.837309 (E_RNA) where: Base-Base interactions energy: -478.324 where: short stacking energy: -188.266 Base-Backbone interact. energy: 0.661 local terms energy: -210.174792 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.744 (S_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: 96 Temperature: 1.157143 Total energy: -614.664953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.664953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736274 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.175 local terms energy: -179.402086 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 8.071 (S_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: 96 Temperature: 1.221429 Total energy: -590.490428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994401 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -148.330 Base-Backbone interact. energy: -1.136 local terms energy: -166.171750 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 6.504 (S_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: 96 Temperature: 1.285714 Total energy: -576.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389894 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -168.385 Base-Backbone interact. energy: 3.682 local terms energy: -169.902039 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 11.575 (S_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: 96 Temperature: 1.350000 Total energy: -550.987817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.564812 (E_RNA) where: Base-Base interactions energy: -415.511 where: short stacking energy: -145.110 Base-Backbone interact. energy: 0.833 local terms energy: -152.887056 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 16.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -794.312898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.312898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.898350 (E_RNA) where: Base-Base interactions energy: -553.509 where: short stacking energy: -195.879 Base-Backbone interact. energy: -1.834 local terms energy: -243.555338 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 4.585 (S_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: 97 Temperature: 0.964286 Total energy: -735.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.094903 (E_RNA) where: Base-Base interactions energy: -547.403 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.263 local terms energy: -193.429103 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -737.609011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.609011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.277825 (E_RNA) where: Base-Base interactions energy: -535.982 where: short stacking energy: -208.181 Base-Backbone interact. energy: -1.489 local terms energy: -208.806545 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -666.403581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.403581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.744417 (E_RNA) where: Base-Base interactions energy: -480.302 where: short stacking energy: -167.814 Base-Backbone interact. energy: 0.192 local terms energy: -187.633860 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -592.865122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476264 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.606 local terms energy: -170.086002 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 10.611 (S_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: 97 Temperature: 1.221429 Total energy: -625.602574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.602574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.459861 (E_RNA) where: Base-Base interactions energy: -466.430 where: short stacking energy: -164.204 Base-Backbone interact. energy: 4.376 local terms energy: -170.405511 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -556.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672688 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -149.460 Base-Backbone interact. energy: 0.232 local terms energy: -159.026608 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -566.816564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.816564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539563 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.233 local terms energy: -166.445544 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 21.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -773.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.651731 (E_RNA) where: Base-Base interactions energy: -556.793 where: short stacking energy: -212.279 Base-Backbone interact. energy: -0.428 local terms energy: -225.430749 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 9.278 (S_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: 98 Temperature: 0.964286 Total energy: -772.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.580847 (E_RNA) where: Base-Base interactions energy: -548.773 where: short stacking energy: -212.198 Base-Backbone interact. energy: -0.670 local terms energy: -229.137472 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -757.288979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.288979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.837058 (E_RNA) where: Base-Base interactions energy: -528.084 where: short stacking energy: -202.204 Base-Backbone interact. energy: 1.770 local terms energy: -237.523305 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -711.478655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.478655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.567628 (E_RNA) where: Base-Base interactions energy: -507.703 where: short stacking energy: -176.355 Base-Backbone interact. energy: 1.023 local terms energy: -205.887446 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -632.149948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.149948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.274782 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.002 local terms energy: -196.267896 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 9.125 (S_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: 98 Temperature: 1.221429 Total energy: -582.742933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295182 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -164.641 Base-Backbone interact. energy: 4.247 local terms energy: -162.358278 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -567.755077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245040 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.984 local terms energy: -161.613494 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -511.636912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.676364 (E_RNA) where: Base-Base interactions energy: -371.507 where: short stacking energy: -141.093 Base-Backbone interact. energy: 4.052 local terms energy: -157.221142 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 13.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -794.859889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.859889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.907029 (E_RNA) where: Base-Base interactions energy: -560.651 where: short stacking energy: -205.963 Base-Backbone interact. energy: -2.062 local terms energy: -236.193522 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -759.191965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.191965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.670617 (E_RNA) where: Base-Base interactions energy: -546.392 where: short stacking energy: -202.493 Base-Backbone interact. energy: 1.743 local terms energy: -221.021608 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -735.475164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.475164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.758505 (E_RNA) where: Base-Base interactions energy: -519.873 where: short stacking energy: -187.488 Base-Backbone interact. energy: 4.178 local terms energy: -227.063308 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -680.075628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.075628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.671747 (E_RNA) where: Base-Base interactions energy: -492.367 where: short stacking energy: -175.567 Base-Backbone interact. energy: 0.195 local terms energy: -191.499509 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -638.801950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.801950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.881781 (E_RNA) where: Base-Base interactions energy: -459.460 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.622 local terms energy: -186.800098 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 8.080 (S_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: 99 Temperature: 1.221429 Total energy: -605.733070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.919834 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.289 local terms energy: -197.889610 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -541.367137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258161 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -132.965 Base-Backbone interact. energy: 0.289 local terms energy: -168.555603 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -520.052932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.052932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572645 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.648 local terms energy: -157.959097 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 15.520 (S_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: 100 Temperature: 0.900000 Total energy: -776.276021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.276021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.280229 (E_RNA) where: Base-Base interactions energy: -553.012 where: short stacking energy: -192.120 Base-Backbone interact. energy: -1.145 local terms energy: -228.123261 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -776.762144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.762144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.989639 (E_RNA) where: Base-Base interactions energy: -556.340 where: short stacking energy: -209.917 Base-Backbone interact. energy: -2.877 local terms energy: -222.772863 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -733.260394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.260394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.071492 (E_RNA) where: Base-Base interactions energy: -527.086 where: short stacking energy: -197.597 Base-Backbone interact. energy: -0.139 local terms energy: -211.846772 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -670.282137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.876807 (E_RNA) where: Base-Base interactions energy: -490.726 where: short stacking energy: -176.688 Base-Backbone interact. energy: 0.778 local terms energy: -186.928222 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -630.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.513595 (E_RNA) where: Base-Base interactions energy: -456.559 where: short stacking energy: -166.372 Base-Backbone interact. energy: 0.089 local terms energy: -188.043316 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 14.326 (S_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: 100 Temperature: 1.221429 Total energy: -581.660378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342456 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.183 local terms energy: -165.718234 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -545.936357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479747 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -152.270 Base-Backbone interact. energy: 1.624 local terms energy: -165.438356 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -536.003205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.613719 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -127.707 Base-Backbone interact. energy: 3.982 local terms energy: -159.124551 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -785.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.508353 (E_RNA) where: Base-Base interactions energy: -551.135 where: short stacking energy: -199.838 Base-Backbone interact. energy: -1.836 local terms energy: -236.537430 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -778.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.424407 (E_RNA) where: Base-Base interactions energy: -553.564 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.169 local terms energy: -228.691310 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -697.680644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.680644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.843514 (E_RNA) where: Base-Base interactions energy: -509.557 where: short stacking energy: -179.824 Base-Backbone interact. energy: -1.142 local terms energy: -194.145102 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -693.148262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.148262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.306071 (E_RNA) where: Base-Base interactions energy: -485.397 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.464 local terms energy: -209.445068 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -630.415401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.415401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.236061 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -147.427 Base-Backbone interact. energy: -1.978 local terms energy: -189.197599 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -556.373721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.373721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445390 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.485 local terms energy: -177.590754 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 12.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -576.228177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111265 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -161.791 Base-Backbone interact. energy: 1.723 local terms energy: -154.431263 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 7.883 (S_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: 101 Temperature: 1.350000 Total energy: -539.676790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107086 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -134.454 Base-Backbone interact. energy: -1.581 local terms energy: -159.366965 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 10.430 (S_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: 102 Temperature: 0.900000 Total energy: -802.661860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.661860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.716076 (E_RNA) where: Base-Base interactions energy: -568.070 where: short stacking energy: -216.233 Base-Backbone interact. energy: 0.073 local terms energy: -239.719165 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -766.507410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.507410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.485684 (E_RNA) where: Base-Base interactions energy: -549.973 where: short stacking energy: -198.370 Base-Backbone interact. energy: -1.651 local terms energy: -217.861118 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -698.028890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.028890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.817598 (E_RNA) where: Base-Base interactions energy: -494.029 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.648 local terms energy: -204.140598 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.789 (S_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: 102 Temperature: 1.092857 Total energy: -710.859692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.859692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.263723 (E_RNA) where: Base-Base interactions energy: -522.953 where: short stacking energy: -200.265 Base-Backbone interact. energy: -3.487 local terms energy: -192.823687 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -656.296877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.296877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.669974 (E_RNA) where: Base-Base interactions energy: -485.751 where: short stacking energy: -173.122 Base-Backbone interact. energy: 2.068 local terms energy: -181.987010 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 9.373 (S_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: 102 Temperature: 1.221429 Total energy: -570.358686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706349 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.014 local terms energy: -183.544261 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 17.348 (S_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: 102 Temperature: 1.285714 Total energy: -585.394833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.071679 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -151.989 Base-Backbone interact. energy: -1.759 local terms energy: -164.872662 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -552.808124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893279 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -133.856 Base-Backbone interact. energy: 1.725 local terms energy: -166.533553 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 19.085 (S_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: 103 Temperature: 0.900000 Total energy: -790.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.062384 (E_RNA) where: Base-Base interactions energy: -558.457 where: short stacking energy: -214.785 Base-Backbone interact. energy: -2.132 local terms energy: -235.472891 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -775.678659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.635005 (E_RNA) where: Base-Base interactions energy: -567.994 where: short stacking energy: -211.942 Base-Backbone interact. energy: -1.652 local terms energy: -208.989422 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -691.656168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.656168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.028396 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -173.585 Base-Backbone interact. energy: 0.635 local terms energy: -213.683573 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -702.889611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.889611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.310090 (E_RNA) where: Base-Base interactions energy: -487.958 where: short stacking energy: -173.841 Base-Backbone interact. energy: -4.264 local terms energy: -219.088585 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -659.593451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.593451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.013639 (E_RNA) where: Base-Base interactions energy: -474.719 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.971 local terms energy: -193.322911 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -620.894920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.894920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.401886 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -160.615 Base-Backbone interact. energy: -1.006 local terms energy: -182.947329 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 7.507 (S_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: 103 Temperature: 1.285714 Total energy: -603.750716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.778603 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -159.333 Base-Backbone interact. energy: -1.790 local terms energy: -175.016158 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -543.654763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114832 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -140.399 Base-Backbone interact. energy: 1.836 local terms energy: -153.376218 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -796.009402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.272810 (E_RNA) where: Base-Base interactions energy: -567.804 where: short stacking energy: -216.956 Base-Backbone interact. energy: -3.139 local terms energy: -234.329641 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 9.263 (S_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: 104 Temperature: 0.964286 Total energy: -780.680164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.680164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.361971 (E_RNA) where: Base-Base interactions energy: -555.464 where: short stacking energy: -208.339 Base-Backbone interact. energy: 1.258 local terms energy: -232.155953 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -737.207022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.207022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.991387 (E_RNA) where: Base-Base interactions energy: -520.158 where: short stacking energy: -186.975 Base-Backbone interact. energy: -0.542 local terms energy: -224.291334 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -665.503281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.503281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.186223 (E_RNA) where: Base-Base interactions energy: -484.909 where: short stacking energy: -173.069 Base-Backbone interact. energy: 5.119 local terms energy: -187.396048 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -622.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.851263 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -169.156 Base-Backbone interact. energy: 1.392 local terms energy: -186.481269 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 8.292 (S_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: 104 Temperature: 1.221429 Total energy: -613.182191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.182191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.523109 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -172.343 Base-Backbone interact. energy: -0.812 local terms energy: -178.215027 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -572.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593159 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -135.399 Base-Backbone interact. energy: 1.937 local terms energy: -179.206551 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -552.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588625 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -141.603 Base-Backbone interact. energy: 3.474 local terms energy: -162.282772 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -789.151334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.458412 (E_RNA) where: Base-Base interactions energy: -571.943 where: short stacking energy: -208.078 Base-Backbone interact. energy: 2.418 local terms energy: -220.933492 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: 1.307 (S_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: 105 Temperature: 0.964286 Total energy: -771.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.267748 (E_RNA) where: Base-Base interactions energy: -539.876 where: short stacking energy: -190.812 Base-Backbone interact. energy: -2.767 local terms energy: -234.624945 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -726.919102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.919102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.570990 (E_RNA) where: Base-Base interactions energy: -513.705 where: short stacking energy: -177.530 Base-Backbone interact. energy: -0.766 local terms energy: -218.100877 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -691.931878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.931878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.562138 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.767 local terms energy: -192.779555 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -652.489225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.489225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.910774 (E_RNA) where: Base-Base interactions energy: -455.090 where: short stacking energy: -162.914 Base-Backbone interact. energy: -2.482 local terms energy: -201.339357 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 6.422 (S_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: 105 Temperature: 1.221429 Total energy: -617.736576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.736576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.583656 (E_RNA) where: Base-Base interactions energy: -457.143 where: short stacking energy: -163.813 Base-Backbone interact. energy: 0.326 local terms energy: -167.767004 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 6.847 (S_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: 105 Temperature: 1.285714 Total energy: -574.772928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416510 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -146.347 Base-Backbone interact. energy: 0.420 local terms energy: -162.263851 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 5.644 (S_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: 105 Temperature: 1.350000 Total energy: -568.840177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015403 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -147.915 Base-Backbone interact. energy: 4.531 local terms energy: -168.202403 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 12.175 (S_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: -801.867599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.867599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.100608 (E_RNA) where: Base-Base interactions energy: -564.631 where: short stacking energy: -215.098 Base-Backbone interact. energy: -2.409 local terms energy: -240.061103 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 5.233 (S_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: 106 Temperature: 0.964286 Total energy: -745.578853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.578853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.727244 (E_RNA) where: Base-Base interactions energy: -521.440 where: short stacking energy: -192.993 Base-Backbone interact. energy: -3.231 local terms energy: -226.056385 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -734.374293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.374293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.548212 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -191.248 Base-Backbone interact. energy: 3.174 local terms energy: -210.804874 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -701.357525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.357525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.714534 (E_RNA) where: Base-Base interactions energy: -492.010 where: short stacking energy: -181.766 Base-Backbone interact. energy: -0.658 local terms energy: -210.046600 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -666.525741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.525741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.210998 (E_RNA) where: Base-Base interactions energy: -468.140 where: short stacking energy: -177.940 Base-Backbone interact. energy: 0.851 local terms energy: -203.921611 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 4.685 (S_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: 106 Temperature: 1.221429 Total energy: -618.465318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.465318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.017767 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.119 local terms energy: -201.233952 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -562.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855434 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.478 local terms energy: -173.849943 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -529.408005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.408005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141081 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -140.317 Base-Backbone interact. energy: -1.327 local terms energy: -146.028111 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -779.746721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.746721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.740217 (E_RNA) where: Base-Base interactions energy: -556.122 where: short stacking energy: -217.555 Base-Backbone interact. energy: -1.332 local terms energy: -227.286081 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 4.993 (S_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: 107 Temperature: 0.964286 Total energy: -742.370613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.370613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.710756 (E_RNA) where: Base-Base interactions energy: -532.976 where: short stacking energy: -193.658 Base-Backbone interact. energy: -2.257 local terms energy: -215.478427 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -733.009172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.009172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.695556 (E_RNA) where: Base-Base interactions energy: -520.403 where: short stacking energy: -197.491 Base-Backbone interact. energy: 1.342 local terms energy: -221.634768 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -698.428011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.428011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.171489 (E_RNA) where: Base-Base interactions energy: -506.414 where: short stacking energy: -191.118 Base-Backbone interact. energy: -1.361 local terms energy: -192.396782 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -651.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.051662 (E_RNA) where: Base-Base interactions energy: -468.178 where: short stacking energy: -187.561 Base-Backbone interact. energy: 1.357 local terms energy: -191.230608 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -615.433457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.433457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.965023 (E_RNA) where: Base-Base interactions energy: -472.438 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.368 local terms energy: -150.159177 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 7.532 (S_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: 107 Temperature: 1.285714 Total energy: -545.155919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922546 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -146.221 Base-Backbone interact. energy: 1.408 local terms energy: -161.209137 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -490.115387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.115387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871860 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -148.209 Base-Backbone interact. energy: -3.622 local terms energy: -141.183434 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 14.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -790.551566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.551566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.876505 (E_RNA) where: Base-Base interactions energy: -564.785 where: short stacking energy: -221.262 Base-Backbone interact. energy: 0.474 local terms energy: -231.565598 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 5.325 (S_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: 108 Temperature: 0.964286 Total energy: -757.429165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.429165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.198272 (E_RNA) where: Base-Base interactions energy: -538.100 where: short stacking energy: -195.427 Base-Backbone interact. energy: -1.235 local terms energy: -225.863073 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -717.801026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.801026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.665785 (E_RNA) where: Base-Base interactions energy: -511.758 where: short stacking energy: -191.744 Base-Backbone interact. energy: -1.117 local terms energy: -205.790904 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -726.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.468902 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -198.944 Base-Backbone interact. energy: 1.659 local terms energy: -206.443458 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -674.596304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.596304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.399754 (E_RNA) where: Base-Base interactions energy: -487.378 where: short stacking energy: -177.707 Base-Backbone interact. energy: -3.034 local terms energy: -195.986922 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -612.752167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.227497 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -155.132 Base-Backbone interact. energy: 1.416 local terms energy: -195.212063 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -525.325812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.325812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.916285 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -130.074 Base-Backbone interact. energy: 2.040 local terms energy: -162.960521 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -505.115304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.115304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.091012 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -128.355 Base-Backbone interact. energy: -1.218 local terms energy: -171.622675 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 18.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -785.864342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.864342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.640744 (E_RNA) where: Base-Base interactions energy: -550.077 where: short stacking energy: -199.637 Base-Backbone interact. energy: 3.612 local terms energy: -245.175319 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -754.012946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.012946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.777462 (E_RNA) where: Base-Base interactions energy: -545.777 where: short stacking energy: -199.848 Base-Backbone interact. energy: -1.854 local terms energy: -214.146706 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -711.928189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.928189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.881983 (E_RNA) where: Base-Base interactions energy: -508.040 where: short stacking energy: -188.407 Base-Backbone interact. energy: -1.251 local terms energy: -204.591546 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -717.685156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.685156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.261733 (E_RNA) where: Base-Base interactions energy: -498.180 where: short stacking energy: -176.994 Base-Backbone interact. energy: 5.105 local terms energy: -229.186411 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -706.874244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.874244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.494686 (E_RNA) where: Base-Base interactions energy: -498.773 where: short stacking energy: -177.167 Base-Backbone interact. energy: 0.131 local terms energy: -213.852921 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 5.620 (S_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: 109 Temperature: 1.221429 Total energy: -637.434055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592695 (E_RNA) where: Base-Base interactions energy: -463.968 where: short stacking energy: -168.970 Base-Backbone interact. energy: 2.838 local terms energy: -189.462576 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -509.030396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.030396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.424031 (E_RNA) where: Base-Base interactions energy: -363.262 where: short stacking energy: -132.646 Base-Backbone interact. energy: -1.268 local terms energy: -155.893295 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -509.865163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060867 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.463 local terms energy: -154.846080 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -783.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.699854 (E_RNA) where: Base-Base interactions energy: -559.766 where: short stacking energy: -209.341 Base-Backbone interact. energy: -1.689 local terms energy: -227.245213 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 5.447 (S_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: 110 Temperature: 0.964286 Total energy: -748.135271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.135271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.312489 (E_RNA) where: Base-Base interactions energy: -551.293 where: short stacking energy: -193.662 Base-Backbone interact. energy: -1.906 local terms energy: -202.113037 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -741.497975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.497975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.768993 (E_RNA) where: Base-Base interactions energy: -521.506 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.329 local terms energy: -225.933568 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -704.849606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.849606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.739734 (E_RNA) where: Base-Base interactions energy: -503.019 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.644 local terms energy: -202.076525 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -679.585834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.585834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.027478 (E_RNA) where: Base-Base interactions energy: -489.626 where: short stacking energy: -172.860 Base-Backbone interact. energy: 1.460 local terms energy: -199.861960 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 8.442 (S_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: 110 Temperature: 1.221429 Total energy: -641.635901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.635901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.997358 (E_RNA) where: Base-Base interactions energy: -466.560 where: short stacking energy: -172.807 Base-Backbone interact. energy: -1.668 local terms energy: -184.769153 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 11.361 (S_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: 110 Temperature: 1.285714 Total energy: -547.067896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997147 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -138.074 Base-Backbone interact. energy: 3.979 local terms energy: -172.717843 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 13.929 (S_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: 110 Temperature: 1.350000 Total energy: -486.110351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.110351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.973311 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -122.341 Base-Backbone interact. energy: 2.279 local terms energy: -169.397512 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 18.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -808.992178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.992178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.913521 (E_RNA) where: Base-Base interactions energy: -577.555 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.648 local terms energy: -236.710703 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 5.921 (S_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: 111 Temperature: 0.964286 Total energy: -742.054697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.054697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.985786 (E_RNA) where: Base-Base interactions energy: -526.733 where: short stacking energy: -196.219 Base-Backbone interact. energy: -1.539 local terms energy: -218.714137 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -728.779654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.779654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.816403 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -200.235 Base-Backbone interact. energy: 5.772 local terms energy: -218.152159 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -699.054404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.054404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.043928 (E_RNA) where: Base-Base interactions energy: -515.452 where: short stacking energy: -192.344 Base-Backbone interact. energy: 0.341 local terms energy: -184.933161 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -657.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.359654 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.221 local terms energy: -206.630742 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 9.928 (S_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: 111 Temperature: 1.221429 Total energy: -621.772450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.772450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.995423 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -160.727 Base-Backbone interact. energy: 1.763 local terms energy: -195.739303 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 16.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -548.544595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.544595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421233 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.323 local terms energy: -143.259308 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 8.877 (S_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: 111 Temperature: 1.350000 Total energy: -479.373686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.373686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.742683 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.981 local terms energy: -138.322181 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 22.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -794.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.854932 (E_RNA) where: Base-Base interactions energy: -546.075 where: short stacking energy: -188.236 Base-Backbone interact. energy: -0.809 local terms energy: -252.971227 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 5.531 (S_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: 112 Temperature: 0.964286 Total energy: -734.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.001036 (E_RNA) where: Base-Base interactions energy: -532.903 where: short stacking energy: -189.301 Base-Backbone interact. energy: 0.908 local terms energy: -209.006354 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -726.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.514216 (E_RNA) where: Base-Base interactions energy: -508.976 where: short stacking energy: -185.265 Base-Backbone interact. energy: -4.814 local terms energy: -218.724209 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -695.023313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.023313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.569626 (E_RNA) where: Base-Base interactions energy: -490.184 where: short stacking energy: -188.195 Base-Backbone interact. energy: -1.769 local terms energy: -205.616380 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -679.419035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.419035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.937278 (E_RNA) where: Base-Base interactions energy: -473.978 where: short stacking energy: -168.136 Base-Backbone interact. energy: 2.980 local terms energy: -215.939412 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -635.189939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.189939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.950951 (E_RNA) where: Base-Base interactions energy: -462.756 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.828 local terms energy: -187.366465 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 15.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -540.145641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465027 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.037 local terms energy: -146.198508 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -537.267356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.267356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642300 (E_RNA) where: Base-Base interactions energy: -390.839 where: short stacking energy: -132.762 Base-Backbone interact. energy: -2.148 local terms energy: -161.655525 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -787.270321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.270321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.907416 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -214.848 Base-Backbone interact. energy: -0.579 local terms energy: -235.614242 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 4.637 (S_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: 113 Temperature: 0.964286 Total energy: -752.833314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.833314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.070177 (E_RNA) where: Base-Base interactions energy: -545.748 where: short stacking energy: -192.050 Base-Backbone interact. energy: -2.901 local terms energy: -210.421023 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -730.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.098223 (E_RNA) where: Base-Base interactions energy: -537.347 where: short stacking energy: -208.560 Base-Backbone interact. energy: 1.227 local terms energy: -203.977608 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -709.582486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.582486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.235701 (E_RNA) where: Base-Base interactions energy: -507.102 where: short stacking energy: -182.368 Base-Backbone interact. energy: -1.551 local terms energy: -201.581939 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.653 (S_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: 113 Temperature: 1.157143 Total energy: -678.439540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.439540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.151088 (E_RNA) where: Base-Base interactions energy: -490.744 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.881 local terms energy: -194.525699 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 7.712 (S_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: 113 Temperature: 1.221429 Total energy: -651.745577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.745577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.582222 (E_RNA) where: Base-Base interactions energy: -460.224 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.922 local terms energy: -194.435338 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -551.997594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522884 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -146.151 Base-Backbone interact. energy: -1.700 local terms energy: -167.129455 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 10.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -567.622516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876340 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.823 local terms energy: -173.759361 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -787.883353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.883353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.140433 (E_RNA) where: Base-Base interactions energy: -553.121 where: short stacking energy: -192.451 Base-Backbone interact. energy: 2.049 local terms energy: -242.068746 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -744.505401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.505401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.284058 (E_RNA) where: Base-Base interactions energy: -529.495 where: short stacking energy: -185.852 Base-Backbone interact. energy: -2.598 local terms energy: -217.190982 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -736.531487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.531487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.414439 (E_RNA) where: Base-Base interactions energy: -524.014 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.049 local terms energy: -220.351546 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -697.436180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.436180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.587765 (E_RNA) where: Base-Base interactions energy: -500.011 where: short stacking energy: -183.725 Base-Backbone interact. energy: -1.042 local terms energy: -197.534354 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.152 (S_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: 114 Temperature: 1.157143 Total energy: -668.405376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.405376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.835745 (E_RNA) where: Base-Base interactions energy: -482.252 where: short stacking energy: -179.491 Base-Backbone interact. energy: 3.063 local terms energy: -197.646345 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 8.430 (S_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: 114 Temperature: 1.221429 Total energy: -644.090605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.090605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.710184 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -175.077 Base-Backbone interact. energy: 2.562 local terms energy: -199.223342 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 3.620 (S_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: 1.285714 Total energy: -546.644894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196261 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.781 local terms energy: -144.744872 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -560.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723036 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -152.390 Base-Backbone interact. energy: 0.889 local terms energy: -158.647225 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 11.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -798.155776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.155776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.501058 (E_RNA) where: Base-Base interactions energy: -565.731 where: short stacking energy: -206.713 Base-Backbone interact. energy: -1.686 local terms energy: -240.083883 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -766.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.357749 (E_RNA) where: Base-Base interactions energy: -551.896 where: short stacking energy: -201.123 Base-Backbone interact. energy: -3.436 local terms energy: -216.025810 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 4.665 (S_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: 115 Temperature: 1.028571 Total energy: -756.664894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.664894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.444968 (E_RNA) where: Base-Base interactions energy: -540.548 where: short stacking energy: -201.365 Base-Backbone interact. energy: -1.584 local terms energy: -219.312198 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -692.718395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.718395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.101208 (E_RNA) where: Base-Base interactions energy: -484.852 where: short stacking energy: -176.659 Base-Backbone interact. energy: -0.259 local terms energy: -207.989944 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.383 (S_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: 1.157143 Total energy: -668.786819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.786819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.341374 (E_RNA) where: Base-Base interactions energy: -503.968 where: short stacking energy: -179.258 Base-Backbone interact. energy: 0.277 local terms energy: -173.650351 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 8.555 (S_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: 115 Temperature: 1.221429 Total energy: -646.008313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.008313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.975231 (E_RNA) where: Base-Base interactions energy: -462.672 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.647 local terms energy: -187.656376 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -544.616118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.616118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.858619 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -126.139 Base-Backbone interact. energy: -2.636 local terms energy: -162.644502 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -579.368623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541664 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -146.640 Base-Backbone interact. energy: 3.499 local terms energy: -169.167382 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 11.173 (S_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: 116 Temperature: 0.900000 Total energy: -789.944469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.944469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.181561 (E_RNA) where: Base-Base interactions energy: -588.959 where: short stacking energy: -217.291 Base-Backbone interact. energy: 2.254 local terms energy: -215.476896 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -753.389709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.389709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.954681 (E_RNA) where: Base-Base interactions energy: -535.614 where: short stacking energy: -193.350 Base-Backbone interact. energy: -2.031 local terms energy: -219.309311 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 3.565 (S_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: 116 Temperature: 1.028571 Total energy: -761.855329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.855329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.316893 (E_RNA) where: Base-Base interactions energy: -555.094 where: short stacking energy: -207.395 Base-Backbone interact. energy: 0.421 local terms energy: -211.644228 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -724.235544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.235544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.958118 (E_RNA) where: Base-Base interactions energy: -523.156 where: short stacking energy: -206.745 Base-Backbone interact. energy: 3.077 local terms energy: -204.879892 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -642.325189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.325189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.148467 (E_RNA) where: Base-Base interactions energy: -450.014 where: short stacking energy: -166.785 Base-Backbone interact. energy: -1.788 local terms energy: -197.345847 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 6.823 (S_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: 1.221429 Total energy: -656.490343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.490343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.693011 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -170.457 Base-Backbone interact. energy: -1.070 local terms energy: -206.949867 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 5.203 (S_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: 116 Temperature: 1.285714 Total energy: -582.185988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.185988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344085 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -145.119 Base-Backbone interact. energy: -2.378 local terms energy: -175.697005 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -542.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274410 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -136.780 Base-Backbone interact. energy: -1.982 local terms energy: -152.470756 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 12.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -792.120386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.120386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.698286 (E_RNA) where: Base-Base interactions energy: -562.181 where: short stacking energy: -198.450 Base-Backbone interact. energy: -0.394 local terms energy: -240.122955 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 10.578 (S_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: 117 Temperature: 0.964286 Total energy: -752.176052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.176052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.095062 (E_RNA) where: Base-Base interactions energy: -538.947 where: short stacking energy: -195.995 Base-Backbone interact. energy: -1.961 local terms energy: -216.187155 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -730.969179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.969179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.113344 (E_RNA) where: Base-Base interactions energy: -506.751 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.416 local terms energy: -227.946377 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -717.146826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.146826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.745678 (E_RNA) where: Base-Base interactions energy: -507.486 where: short stacking energy: -195.535 Base-Backbone interact. energy: 1.485 local terms energy: -211.745291 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -659.572290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.572290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.978864 (E_RNA) where: Base-Base interactions energy: -479.209 where: short stacking energy: -167.019 Base-Backbone interact. energy: -2.265 local terms energy: -183.505012 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -662.140961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.140961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.527991 (E_RNA) where: Base-Base interactions energy: -486.528 where: short stacking energy: -186.368 Base-Backbone interact. energy: -1.752 local terms energy: -180.247762 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 6.387 (S_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: 117 Temperature: 1.285714 Total energy: -572.125226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687166 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -145.830 Base-Backbone interact. energy: 0.286 local terms energy: -163.704705 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 6.562 (S_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: 117 Temperature: 1.350000 Total energy: -527.093607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.093607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662794 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -132.475 Base-Backbone interact. energy: -1.543 local terms energy: -161.242970 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -803.414327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.414327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.480193 (E_RNA) where: Base-Base interactions energy: -567.953 where: short stacking energy: -201.119 Base-Backbone interact. energy: -0.880 local terms energy: -242.646813 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 8.066 (S_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: 118 Temperature: 0.964286 Total energy: -737.921577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.921577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.251688 (E_RNA) where: Base-Base interactions energy: -545.739 where: short stacking energy: -200.664 Base-Backbone interact. energy: -1.312 local terms energy: -195.200222 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -730.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.097771 (E_RNA) where: Base-Base interactions energy: -529.937 where: short stacking energy: -191.817 Base-Backbone interact. energy: 3.935 local terms energy: -208.095976 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -680.117383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.117383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.914706 (E_RNA) where: Base-Base interactions energy: -480.122 where: short stacking energy: -180.779 Base-Backbone interact. energy: -0.833 local terms energy: -199.960096 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -665.502440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.502440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.456673 (E_RNA) where: Base-Base interactions energy: -479.981 where: short stacking energy: -180.903 Base-Backbone interact. energy: 1.639 local terms energy: -192.114363 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 4.954 (S_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: 118 Temperature: 1.221429 Total energy: -645.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.953378 (E_RNA) where: Base-Base interactions energy: -464.831 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.572 local terms energy: -187.550317 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -554.308008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017184 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.277 local terms energy: -140.551807 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -547.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511682 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -149.379 Base-Backbone interact. energy: 0.505 local terms energy: -156.975113 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -801.093378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.093378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.850837 (E_RNA) where: Base-Base interactions energy: -579.753 where: short stacking energy: -221.647 Base-Backbone interact. energy: -1.784 local terms energy: -231.314239 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 11.757 (S_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: 119 Temperature: 0.964286 Total energy: -768.618648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.618648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.384230 (E_RNA) where: Base-Base interactions energy: -564.249 where: short stacking energy: -200.171 Base-Backbone interact. energy: -2.706 local terms energy: -206.429361 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -740.198794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.198794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.355590 (E_RNA) where: Base-Base interactions energy: -536.970 where: short stacking energy: -186.119 Base-Backbone interact. energy: -1.818 local terms energy: -205.567762 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -709.374484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.374484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.200442 (E_RNA) where: Base-Base interactions energy: -504.339 where: short stacking energy: -184.065 Base-Backbone interact. energy: -1.439 local terms energy: -204.422537 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -651.405870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.405870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.943280 (E_RNA) where: Base-Base interactions energy: -460.736 where: short stacking energy: -183.271 Base-Backbone interact. energy: 4.535 local terms energy: -203.742074 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -598.693029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.822035 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -156.591 Base-Backbone interact. energy: 1.414 local terms energy: -180.131702 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -610.192989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905495 (E_RNA) where: Base-Base interactions energy: -455.434 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.088 local terms energy: -165.383659 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -532.362470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.362470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994076 (E_RNA) where: Base-Base interactions energy: -373.999 where: short stacking energy: -117.335 Base-Backbone interact. energy: -1.490 local terms energy: -168.505706 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 11.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -798.114411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.114411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.173195 (E_RNA) where: Base-Base interactions energy: -575.401 where: short stacking energy: -215.225 Base-Backbone interact. energy: 0.471 local terms energy: -236.242521 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -746.185432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.185432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805679 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -206.399 Base-Backbone interact. energy: -2.184 local terms energy: -222.501943 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -720.736300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.736300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.232943 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -186.018 Base-Backbone interact. energy: -0.491 local terms energy: -202.820018 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -702.083008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.083008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.315011 (E_RNA) where: Base-Base interactions energy: -506.187 where: short stacking energy: -187.104 Base-Backbone interact. energy: -0.037 local terms energy: -197.091327 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -684.326255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.326255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.830881 (E_RNA) where: Base-Base interactions energy: -485.183 where: short stacking energy: -186.239 Base-Backbone interact. energy: -0.776 local terms energy: -204.871735 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -597.426494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509034 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.351 local terms energy: -175.218130 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 5.083 (S_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: 1.285714 Total energy: -622.666090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.666090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.399768 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -179.963 Base-Backbone interact. energy: 0.664 local terms energy: -187.738884 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -521.211381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028975 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -132.140 Base-Backbone interact. energy: -1.511 local terms energy: -166.987663 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -800.770806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.770806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.613300 (E_RNA) where: Base-Base interactions energy: -579.804 where: short stacking energy: -207.288 Base-Backbone interact. energy: -1.692 local terms energy: -229.116879 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 9.842 (S_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: 121 Temperature: 0.964286 Total energy: -740.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.073378 (E_RNA) where: Base-Base interactions energy: -529.779 where: short stacking energy: -199.037 Base-Backbone interact. energy: -1.205 local terms energy: -216.089166 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -737.461875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.461875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.674787 (E_RNA) where: Base-Base interactions energy: -521.195 where: short stacking energy: -196.835 Base-Backbone interact. energy: 2.578 local terms energy: -224.058205 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -713.702895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.702895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.715165 (E_RNA) where: Base-Base interactions energy: -515.792 where: short stacking energy: -194.530 Base-Backbone interact. energy: -2.935 local terms energy: -199.987951 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -689.004879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.004879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.656502 (E_RNA) where: Base-Base interactions energy: -502.530 where: short stacking energy: -182.876 Base-Backbone interact. energy: 1.384 local terms energy: -188.511110 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -665.864831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.864831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.864171 (E_RNA) where: Base-Base interactions energy: -472.467 where: short stacking energy: -182.343 Base-Backbone interact. energy: 3.025 local terms energy: -203.422374 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -583.894991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.457114 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -136.812 Base-Backbone interact. energy: 1.586 local terms energy: -187.247078 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -509.428756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.428756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.286469 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -126.214 Base-Backbone interact. energy: 2.685 local terms energy: -156.771849 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 14.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -809.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.870778 (E_RNA) where: Base-Base interactions energy: -589.001 where: short stacking energy: -212.661 Base-Backbone interact. energy: -1.703 local terms energy: -229.167176 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -744.744345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.744345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.913636 (E_RNA) where: Base-Base interactions energy: -543.016 where: short stacking energy: -204.853 Base-Backbone interact. energy: -0.142 local terms energy: -205.755134 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -744.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.984705 (E_RNA) where: Base-Base interactions energy: -534.102 where: short stacking energy: -207.533 Base-Backbone interact. energy: -2.180 local terms energy: -213.702601 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -675.959028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.619889 (E_RNA) where: Base-Base interactions energy: -476.170 where: short stacking energy: -176.483 Base-Backbone interact. energy: -4.098 local terms energy: -201.351990 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -691.564094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.564094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.479074 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -184.308 Base-Backbone interact. energy: -0.595 local terms energy: -192.246120 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.915 (S_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: 122 Temperature: 1.221429 Total energy: -678.415493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.415493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.781443 (E_RNA) where: Base-Base interactions energy: -500.837 where: short stacking energy: -193.718 Base-Backbone interact. energy: -0.751 local terms energy: -185.193241 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -581.277848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542741 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -140.122 Base-Backbone interact. energy: 0.168 local terms energy: -188.559322 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -509.723471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.451990 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -131.107 Base-Backbone interact. energy: 2.154 local terms energy: -169.852291 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 14.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -810.707105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.707105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.289799 (E_RNA) where: Base-Base interactions energy: -581.197 where: short stacking energy: -202.060 Base-Backbone interact. energy: -1.949 local terms energy: -232.143568 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -740.296790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.296790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.093345 (E_RNA) where: Base-Base interactions energy: -524.681 where: short stacking energy: -198.576 Base-Backbone interact. energy: -1.963 local terms energy: -219.448417 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -739.858729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.858729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.735989 (E_RNA) where: Base-Base interactions energy: -536.116 where: short stacking energy: -216.631 Base-Backbone interact. energy: -0.728 local terms energy: -206.891757 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -667.222671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.832692 (E_RNA) where: Base-Base interactions energy: -489.495 where: short stacking energy: -183.666 Base-Backbone interact. energy: -2.175 local terms energy: -179.162889 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -709.971800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.971800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.644264 (E_RNA) where: Base-Base interactions energy: -524.248 where: short stacking energy: -185.860 Base-Backbone interact. energy: 0.816 local terms energy: -187.212275 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.672 (S_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: 1.221429 Total energy: -683.350225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.350225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.469380 (E_RNA) where: Base-Base interactions energy: -495.239 where: short stacking energy: -197.588 Base-Backbone interact. energy: 1.002 local terms energy: -196.232426 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -583.374013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778325 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.903 local terms energy: -150.344111 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -551.706176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865991 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -140.097 Base-Backbone interact. energy: -1.144 local terms energy: -151.146250 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 9.160 (S_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: 124 Temperature: 0.900000 Total energy: -800.074784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.074784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.501899 (E_RNA) where: Base-Base interactions energy: -568.539 where: short stacking energy: -201.442 Base-Backbone interact. energy: 0.708 local terms energy: -236.670381 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -748.930213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.930213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.622719 (E_RNA) where: Base-Base interactions energy: -540.285 where: short stacking energy: -199.949 Base-Backbone interact. energy: 3.024 local terms energy: -215.360795 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 3.693 (S_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: 1.028571 Total energy: -737.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.118845 (E_RNA) where: Base-Base interactions energy: -559.972 where: short stacking energy: -195.944 Base-Backbone interact. energy: -0.914 local terms energy: -181.232792 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -677.639548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.639548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.220904 (E_RNA) where: Base-Base interactions energy: -500.817 where: short stacking energy: -171.486 Base-Backbone interact. energy: -2.452 local terms energy: -183.952333 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 9.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -713.510595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.510595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.258053 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -173.742 Base-Backbone interact. energy: 1.246 local terms energy: -219.768080 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.747 (S_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: 124 Temperature: 1.221429 Total energy: -632.760477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.760477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052343 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -171.167 Base-Backbone interact. energy: 3.961 local terms energy: -179.467385 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -561.077808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198786 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -143.878 Base-Backbone interact. energy: 0.135 local terms energy: -177.934408 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -585.599927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.614780 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.460 local terms energy: -164.541640 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 6.015 (S_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: 125 Temperature: 0.900000 Total energy: -797.641957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.641957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.445819 (E_RNA) where: Base-Base interactions energy: -566.054 where: short stacking energy: -201.731 Base-Backbone interact. energy: -0.562 local terms energy: -236.829844 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 5.804 (S_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: 0.964286 Total energy: -771.032083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.032083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.849769 (E_RNA) where: Base-Base interactions energy: -563.800 where: short stacking energy: -201.366 Base-Backbone interact. energy: -0.599 local terms energy: -211.451301 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -759.625622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.642872 (E_RNA) where: Base-Base interactions energy: -532.191 where: short stacking energy: -204.035 Base-Backbone interact. energy: -2.064 local terms energy: -230.387633 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -680.369727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.582234 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -178.560 Base-Backbone interact. energy: -2.384 local terms energy: -195.238238 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -685.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.462810 (E_RNA) where: Base-Base interactions energy: -489.520 where: short stacking energy: -184.262 Base-Backbone interact. energy: -0.318 local terms energy: -197.625256 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -654.250379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.250379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.955666 (E_RNA) where: Base-Base interactions energy: -475.050 where: short stacking energy: -171.868 Base-Backbone interact. energy: -1.401 local terms energy: -184.504053 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 6.705 (S_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: 125 Temperature: 1.285714 Total energy: -545.724853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030674 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -142.217 Base-Backbone interact. energy: 1.644 local terms energy: -176.644917 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -604.480301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.728201 (E_RNA) where: Base-Base interactions energy: -454.144 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.566 local terms energy: -155.018341 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -812.926633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.926633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.686272 (E_RNA) where: Base-Base interactions energy: -580.373 where: short stacking energy: -205.348 Base-Backbone interact. energy: -0.976 local terms energy: -236.336592 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 4.760 (S_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: 126 Temperature: 0.964286 Total energy: -766.318834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.318834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.047550 (E_RNA) where: Base-Base interactions energy: -548.063 where: short stacking energy: -205.589 Base-Backbone interact. energy: -1.919 local terms energy: -221.065503 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -739.106205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.106205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.793874 (E_RNA) where: Base-Base interactions energy: -516.520 where: short stacking energy: -193.538 Base-Backbone interact. energy: -2.176 local terms energy: -226.098319 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -698.069603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.069603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.759452 (E_RNA) where: Base-Base interactions energy: -503.323 where: short stacking energy: -191.556 Base-Backbone interact. energy: 4.317 local terms energy: -206.753157 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -703.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.803046 (E_RNA) where: Base-Base interactions energy: -498.846 where: short stacking energy: -187.945 Base-Backbone interact. energy: -1.790 local terms energy: -206.166801 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 3.182 (S_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: 1.221429 Total energy: -629.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.613193 (E_RNA) where: Base-Base interactions energy: -463.355 where: short stacking energy: -174.675 Base-Backbone interact. energy: 2.565 local terms energy: -175.823530 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 6.908 (S_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: 126 Temperature: 1.285714 Total energy: -598.972543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388683 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -154.836 Base-Backbone interact. energy: -3.473 local terms energy: -181.213970 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -530.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478652 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.196 local terms energy: -152.767894 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 13.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -821.796256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.796256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.508883 (E_RNA) where: Base-Base interactions energy: -587.150 where: short stacking energy: -218.027 Base-Backbone interact. energy: -0.535 local terms energy: -241.823769 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -770.200125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.200125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.070480 (E_RNA) where: Base-Base interactions energy: -537.676 where: short stacking energy: -204.435 Base-Backbone interact. energy: -1.675 local terms energy: -235.719384 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -734.713388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.713388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.313825 (E_RNA) where: Base-Base interactions energy: -544.432 where: short stacking energy: -189.732 Base-Backbone interact. energy: -3.147 local terms energy: -194.734023 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -736.474227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.474227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.677429 (E_RNA) where: Base-Base interactions energy: -534.798 where: short stacking energy: -208.487 Base-Backbone interact. energy: 3.886 local terms energy: -206.765473 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -679.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.934198 (E_RNA) where: Base-Base interactions energy: -473.465 where: short stacking energy: -177.822 Base-Backbone interact. energy: -1.456 local terms energy: -209.013237 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -649.813688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.813688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.278324 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -179.210 Base-Backbone interact. energy: 2.340 local terms energy: -184.564644 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 7.465 (S_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: 127 Temperature: 1.285714 Total energy: -571.904883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083199 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -134.723 Base-Backbone interact. energy: -1.713 local terms energy: -171.928936 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -533.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.768756 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -135.535 Base-Backbone interact. energy: 1.515 local terms energy: -164.664717 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 7.735 (S_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: 128 Temperature: 0.900000 Total energy: -808.977060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.977060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.408129 (E_RNA) where: Base-Base interactions energy: -578.801 where: short stacking energy: -210.628 Base-Backbone interact. energy: 2.287 local terms energy: -238.893352 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -770.794875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.794875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.705347 (E_RNA) where: Base-Base interactions energy: -548.094 where: short stacking energy: -209.735 Base-Backbone interact. energy: -3.006 local terms energy: -225.606014 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -740.725714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.725714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.814420 (E_RNA) where: Base-Base interactions energy: -535.351 where: short stacking energy: -203.728 Base-Backbone interact. energy: -0.787 local terms energy: -205.676705 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 1.089 (S_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: 128 Temperature: 1.092857 Total energy: -722.118390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.118390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.208559 (E_RNA) where: Base-Base interactions energy: -529.335 where: short stacking energy: -199.414 Base-Backbone interact. energy: -2.042 local terms energy: -200.832000 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -686.419277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.419277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.885632 (E_RNA) where: Base-Base interactions energy: -502.002 where: short stacking energy: -183.153 Base-Backbone interact. energy: -0.227 local terms energy: -191.656802 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 7.466 (S_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: 128 Temperature: 1.221429 Total energy: -642.153999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.153999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.166276 (E_RNA) where: Base-Base interactions energy: -468.411 where: short stacking energy: -175.988 Base-Backbone interact. energy: 1.201 local terms energy: -185.956136 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 11.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -570.864482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247659 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -134.021 Base-Backbone interact. energy: -2.268 local terms energy: -194.826786 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 14.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -532.410732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.410732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218264 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -142.282 Base-Backbone interact. energy: 0.968 local terms energy: -177.698302 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -813.440531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.440531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.902111 (E_RNA) where: Base-Base interactions energy: -581.279 where: short stacking energy: -208.117 Base-Backbone interact. energy: -1.571 local terms energy: -235.052549 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -773.882052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.882052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.978066 (E_RNA) where: Base-Base interactions energy: -556.620 where: short stacking energy: -209.832 Base-Backbone interact. energy: 2.331 local terms energy: -224.689101 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -743.408147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.408147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.261169 (E_RNA) where: Base-Base interactions energy: -534.266 where: short stacking energy: -200.962 Base-Backbone interact. energy: 0.865 local terms energy: -210.859526 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -724.190341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.190341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.001580 (E_RNA) where: Base-Base interactions energy: -535.276 where: short stacking energy: -202.948 Base-Backbone interact. energy: -0.403 local terms energy: -194.322430 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 5.811 (S_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: 129 Temperature: 1.157143 Total energy: -689.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.736342 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -191.731 Base-Backbone interact. energy: 7.692 local terms energy: -183.153935 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 6.841 (S_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: 129 Temperature: 1.221429 Total energy: -653.977711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.977711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.240395 (E_RNA) where: Base-Base interactions energy: -464.515 where: short stacking energy: -179.960 Base-Backbone interact. energy: 0.712 local terms energy: -202.437921 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 12.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -559.590900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350144 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -161.618 Base-Backbone interact. energy: 4.866 local terms energy: -162.588742 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -520.998007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035195 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -141.923 Base-Backbone interact. energy: -1.021 local terms energy: -171.404344 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 15.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -795.599508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.599508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754548 (E_RNA) where: Base-Base interactions energy: -557.090 where: short stacking energy: -207.383 Base-Backbone interact. energy: -2.407 local terms energy: -239.257396 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -796.235807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.235807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.096474 (E_RNA) where: Base-Base interactions energy: -573.850 where: short stacking energy: -206.279 Base-Backbone interact. energy: -1.506 local terms energy: -224.741049 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -751.483235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.483235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.559907 (E_RNA) where: Base-Base interactions energy: -545.623 where: short stacking energy: -197.566 Base-Backbone interact. energy: 3.096 local terms energy: -211.033034 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -723.413745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.413745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.224076 (E_RNA) where: Base-Base interactions energy: -520.669 where: short stacking energy: -207.966 Base-Backbone interact. energy: 2.366 local terms energy: -211.921376 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 6.810 (S_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: 130 Temperature: 1.157143 Total energy: -693.890345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.890345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.048394 (E_RNA) where: Base-Base interactions energy: -493.913 where: short stacking energy: -180.878 Base-Backbone interact. energy: -0.336 local terms energy: -205.799238 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -631.446811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.446811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.137317 (E_RNA) where: Base-Base interactions energy: -467.575 where: short stacking energy: -174.090 Base-Backbone interact. energy: -2.302 local terms energy: -174.260382 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 12.691 (S_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: 130 Temperature: 1.285714 Total energy: -555.566791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325128 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.282 local terms energy: -164.997804 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -536.280827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365246 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -145.075 Base-Backbone interact. energy: -2.990 local terms energy: -165.890436 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -785.741976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.741976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.110032 (E_RNA) where: Base-Base interactions energy: -557.639 where: short stacking energy: -207.716 Base-Backbone interact. energy: -0.280 local terms energy: -233.190553 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 5.368 (S_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: 131 Temperature: 0.964286 Total energy: -809.923341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.923341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.034278 (E_RNA) where: Base-Base interactions energy: -576.318 where: short stacking energy: -206.887 Base-Backbone interact. energy: -2.489 local terms energy: -237.226925 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -744.840832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.840832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.455673 (E_RNA) where: Base-Base interactions energy: -524.582 where: short stacking energy: -194.658 Base-Backbone interact. energy: -1.733 local terms energy: -219.140899 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -740.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980693 (E_RNA) where: Base-Base interactions energy: -531.907 where: short stacking energy: -203.553 Base-Backbone interact. energy: 1.272 local terms energy: -218.345524 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -713.619137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.619137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.378696 (E_RNA) where: Base-Base interactions energy: -524.747 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.308 local terms energy: -194.323670 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -653.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.113561 (E_RNA) where: Base-Base interactions energy: -480.667 where: short stacking energy: -186.929 Base-Backbone interact. energy: 0.259 local terms energy: -179.705409 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 6.305 (S_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: 131 Temperature: 1.285714 Total energy: -564.816310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442118 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -149.782 Base-Backbone interact. energy: -2.075 local terms energy: -167.341628 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -533.504009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117060 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -139.088 Base-Backbone interact. energy: 0.544 local terms energy: -159.642111 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -803.233440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.233440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.991173 (E_RNA) where: Base-Base interactions energy: -577.943 where: short stacking energy: -193.945 Base-Backbone interact. energy: -1.668 local terms energy: -229.379902 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -776.152013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.152013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.778968 (E_RNA) where: Base-Base interactions energy: -544.335 where: short stacking energy: -207.137 Base-Backbone interact. energy: -1.220 local terms energy: -237.223786 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -724.923754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.923754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.146982 (E_RNA) where: Base-Base interactions energy: -519.833 where: short stacking energy: -190.835 Base-Backbone interact. energy: 3.148 local terms energy: -209.461523 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 1.223 (S_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: 132 Temperature: 1.092857 Total energy: -718.259043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.259043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.271603 (E_RNA) where: Base-Base interactions energy: -513.095 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.164 local terms energy: -216.340722 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -704.457482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.457482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.350993 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -190.941 Base-Backbone interact. energy: -0.919 local terms energy: -220.098457 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -660.178843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.178843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.424787 (E_RNA) where: Base-Base interactions energy: -493.621 where: short stacking energy: -177.083 Base-Backbone interact. energy: -2.219 local terms energy: -169.583982 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 5.246 (S_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: 132 Temperature: 1.285714 Total energy: -534.353856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.723682 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -141.367 Base-Backbone interact. energy: -1.924 local terms energy: -178.047588 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 18.370 (S_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: 132 Temperature: 1.350000 Total energy: -524.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657319 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -125.377 Base-Backbone interact. energy: 4.202 local terms energy: -174.064839 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -795.233025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.233025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.422927 (E_RNA) where: Base-Base interactions energy: -560.272 where: short stacking energy: -196.850 Base-Backbone interact. energy: -2.243 local terms energy: -238.908126 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -757.917765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.917765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.131639 (E_RNA) where: Base-Base interactions energy: -534.601 where: short stacking energy: -201.726 Base-Backbone interact. energy: 4.279 local terms energy: -233.809740 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -713.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.831813 (E_RNA) where: Base-Base interactions energy: -509.898 where: short stacking energy: -193.181 Base-Backbone interact. energy: 1.738 local terms energy: -206.670984 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -684.952388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.952388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.025851 (E_RNA) where: Base-Base interactions energy: -478.588 where: short stacking energy: -179.169 Base-Backbone interact. energy: -1.711 local terms energy: -213.727001 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -716.061883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.061883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.202782 (E_RNA) where: Base-Base interactions energy: -513.532 where: short stacking energy: -201.633 Base-Backbone interact. energy: 2.399 local terms energy: -212.070217 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -686.236358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.236358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.370539 (E_RNA) where: Base-Base interactions energy: -507.589 where: short stacking energy: -180.819 Base-Backbone interact. energy: 1.507 local terms energy: -185.288641 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -581.764418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473795 (E_RNA) where: Base-Base interactions energy: -418.562 where: short stacking energy: -150.958 Base-Backbone interact. energy: -1.952 local terms energy: -170.960101 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 9.709 (S_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: 133 Temperature: 1.350000 Total energy: -554.237285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.303157 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -143.441 Base-Backbone interact. energy: -1.313 local terms energy: -170.301087 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -808.304554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.304554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.097394 (E_RNA) where: Base-Base interactions energy: -573.694 where: short stacking energy: -203.911 Base-Backbone interact. energy: 1.632 local terms energy: -240.034783 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -734.946556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.946556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.206973 (E_RNA) where: Base-Base interactions energy: -521.970 where: short stacking energy: -192.104 Base-Backbone interact. energy: 1.432 local terms energy: -222.669351 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -725.610941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.610941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.505954 (E_RNA) where: Base-Base interactions energy: -524.176 where: short stacking energy: -198.754 Base-Backbone interact. energy: -0.785 local terms energy: -201.544377 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -682.185069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.185069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.405355 (E_RNA) where: Base-Base interactions energy: -483.166 where: short stacking energy: -183.469 Base-Backbone interact. energy: -1.749 local terms energy: -205.490077 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -689.149591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.149591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.650800 (E_RNA) where: Base-Base interactions energy: -504.695 where: short stacking energy: -185.320 Base-Backbone interact. energy: -1.176 local terms energy: -190.780215 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 7.501 (S_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: 134 Temperature: 1.221429 Total energy: -682.680550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.680550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.666006 (E_RNA) where: Base-Base interactions energy: -490.021 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.690 local terms energy: -204.954621 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 12.985 (S_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: 134 Temperature: 1.285714 Total energy: -605.721191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.721191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.523526 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -166.180 Base-Backbone interact. energy: 0.138 local terms energy: -182.439221 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 9.802 (S_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: 134 Temperature: 1.350000 Total energy: -588.829083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328785 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -155.271 Base-Backbone interact. energy: 3.290 local terms energy: -184.579958 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -802.476169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.476169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.598841 (E_RNA) where: Base-Base interactions energy: -564.895 where: short stacking energy: -196.923 Base-Backbone interact. energy: -0.300 local terms energy: -240.403988 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 3.123 (S_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: 135 Temperature: 0.964286 Total energy: -744.500045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.500045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.694642 (E_RNA) where: Base-Base interactions energy: -519.898 where: short stacking energy: -195.086 Base-Backbone interact. energy: -1.039 local terms energy: -224.757537 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -707.160163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.160163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.885898 (E_RNA) where: Base-Base interactions energy: -498.111 where: short stacking energy: -184.806 Base-Backbone interact. energy: -1.935 local terms energy: -216.839661 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -719.537940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.537940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.107433 (E_RNA) where: Base-Base interactions energy: -502.563 where: short stacking energy: -188.978 Base-Backbone interact. energy: -1.295 local terms energy: -219.250063 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -686.440629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.440629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.018121 (E_RNA) where: Base-Base interactions energy: -504.855 where: short stacking energy: -181.664 Base-Backbone interact. energy: -2.965 local terms energy: -185.198270 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 6.577 (S_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: 135 Temperature: 1.221429 Total energy: -685.768903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.768903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.772537 (E_RNA) where: Base-Base interactions energy: -476.256 where: short stacking energy: -180.056 Base-Backbone interact. energy: -2.570 local terms energy: -215.946637 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -609.604678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.219942 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -151.153 Base-Backbone interact. energy: -1.031 local terms energy: -176.257336 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 10.615 (S_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: 135 Temperature: 1.350000 Total energy: -568.626791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043744 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -158.098 Base-Backbone interact. energy: 0.365 local terms energy: -173.221474 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 10.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -824.764391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.764391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.954655 (E_RNA) where: Base-Base interactions energy: -594.468 where: short stacking energy: -188.831 Base-Backbone interact. energy: 4.525 local terms energy: -238.011917 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -750.308638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.270060 (E_RNA) where: Base-Base interactions energy: -537.453 where: short stacking energy: -210.792 Base-Backbone interact. energy: -1.886 local terms energy: -211.930254 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -737.257589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.257589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.829577 (E_RNA) where: Base-Base interactions energy: -510.383 where: short stacking energy: -198.541 Base-Backbone interact. energy: -2.363 local terms energy: -227.083759 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 2.572 (S_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: 136 Temperature: 1.092857 Total energy: -711.727623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.727623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.896537 (E_RNA) where: Base-Base interactions energy: -507.213 where: short stacking energy: -185.157 Base-Backbone interact. energy: -0.983 local terms energy: -210.700120 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 7.169 (S_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: 1.157143 Total energy: -682.958736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.958736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.278911 (E_RNA) where: Base-Base interactions energy: -495.526 where: short stacking energy: -188.443 Base-Backbone interact. energy: 1.639 local terms energy: -198.392090 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -644.133523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.133523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.577106 (E_RNA) where: Base-Base interactions energy: -468.881 where: short stacking energy: -169.757 Base-Backbone interact. energy: -2.708 local terms energy: -179.988301 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -592.758858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195897 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.514 local terms energy: -174.081625 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -574.003268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070366 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -143.597 Base-Backbone interact. energy: -1.219 local terms energy: -165.633152 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -818.571117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.571117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.096462 (E_RNA) where: Base-Base interactions energy: -579.462 where: short stacking energy: -207.571 Base-Backbone interact. energy: -1.122 local terms energy: -241.512625 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 3.525 (S_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: 137 Temperature: 0.964286 Total energy: -765.787024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.787024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.696459 (E_RNA) where: Base-Base interactions energy: -525.259 where: short stacking energy: -192.394 Base-Backbone interact. energy: -3.024 local terms energy: -238.413910 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -741.194056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.194056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.044562 (E_RNA) where: Base-Base interactions energy: -515.812 where: short stacking energy: -205.119 Base-Backbone interact. energy: -0.900 local terms energy: -230.332494 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 5.851 (S_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: 1.092857 Total energy: -699.103816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.103816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.245266 (E_RNA) where: Base-Base interactions energy: -503.331 where: short stacking energy: -201.809 Base-Backbone interact. energy: -0.638 local terms energy: -204.276595 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 9.141 (S_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: 137 Temperature: 1.157143 Total energy: -685.120787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.120787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.900834 (E_RNA) where: Base-Base interactions energy: -488.765 where: short stacking energy: -189.452 Base-Backbone interact. energy: -0.762 local terms energy: -204.373942 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -656.555927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.555927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.336189 (E_RNA) where: Base-Base interactions energy: -474.425 where: short stacking energy: -184.124 Base-Backbone interact. energy: 2.333 local terms energy: -191.243797 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -599.443582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395830 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -151.547 Base-Backbone interact. energy: -1.804 local terms energy: -184.511869 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -542.258696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630844 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.748 local terms energy: -166.120364 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -814.858835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.858835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.636658 (E_RNA) where: Base-Base interactions energy: -575.437 where: short stacking energy: -223.238 Base-Backbone interact. energy: -2.258 local terms energy: -239.941827 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -746.563646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.563646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.293085 (E_RNA) where: Base-Base interactions energy: -523.249 where: short stacking energy: -196.389 Base-Backbone interact. energy: -1.204 local terms energy: -222.840239 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -717.118643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.118643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.654876 (E_RNA) where: Base-Base interactions energy: -478.067 where: short stacking energy: -182.994 Base-Backbone interact. energy: -1.456 local terms energy: -241.132584 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -721.729391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.729391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.135700 (E_RNA) where: Base-Base interactions energy: -526.420 where: short stacking energy: -201.698 Base-Backbone interact. energy: 0.618 local terms energy: -206.333905 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 10.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -675.713478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.713478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.014411 (E_RNA) where: Base-Base interactions energy: -493.576 where: short stacking energy: -176.137 Base-Backbone interact. energy: -1.927 local terms energy: -190.510715 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -633.842235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163855 (E_RNA) where: Base-Base interactions energy: -468.559 where: short stacking energy: -183.587 Base-Backbone interact. energy: -0.983 local terms energy: -170.622503 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -591.453011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330291 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -147.583 Base-Backbone interact. energy: -1.277 local terms energy: -196.536188 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -543.018783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385526 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -150.417 Base-Backbone interact. energy: 4.096 local terms energy: -180.632990 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 19.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -807.401398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.401398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.670243 (E_RNA) where: Base-Base interactions energy: -570.769 where: short stacking energy: -196.176 Base-Backbone interact. energy: -1.812 local terms energy: -237.088738 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: 2.269 (S_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: 139 Temperature: 0.964286 Total energy: -745.346391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.346391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.866673 (E_RNA) where: Base-Base interactions energy: -507.703 where: short stacking energy: -191.009 Base-Backbone interact. energy: -1.129 local terms energy: -237.033950 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.520 (S_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: 139 Temperature: 1.028571 Total energy: -736.069487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.069487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.681704 (E_RNA) where: Base-Base interactions energy: -518.525 where: short stacking energy: -205.412 Base-Backbone interact. energy: 1.646 local terms energy: -226.803117 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -715.190457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.190457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.209466 (E_RNA) where: Base-Base interactions energy: -510.109 where: short stacking energy: -196.566 Base-Backbone interact. energy: -1.103 local terms energy: -214.997460 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -673.751145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.751145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.807291 (E_RNA) where: Base-Base interactions energy: -483.812 where: short stacking energy: -175.758 Base-Backbone interact. energy: 1.118 local terms energy: -200.113519 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -648.925349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.228549 (E_RNA) where: Base-Base interactions energy: -470.146 where: short stacking energy: -174.435 Base-Backbone interact. energy: 1.060 local terms energy: -186.142644 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 6.303 (S_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: 139 Temperature: 1.285714 Total energy: -558.084999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.084999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805496 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -128.922 Base-Backbone interact. energy: -1.436 local terms energy: -174.943683 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -568.050757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301516 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -135.713 Base-Backbone interact. energy: 0.498 local terms energy: -189.620713 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 12.251 (S_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: 140 Temperature: 0.900000 Total energy: -833.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.012669 (E_RNA) where: Base-Base interactions energy: -588.390 where: short stacking energy: -215.408 Base-Backbone interact. energy: 2.703 local terms energy: -252.325004 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 4.657 (S_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: 140 Temperature: 0.964286 Total energy: -759.178990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.178990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.038025 (E_RNA) where: Base-Base interactions energy: -527.407 where: short stacking energy: -205.801 Base-Backbone interact. energy: -1.832 local terms energy: -230.799884 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -711.963617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.963617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.273970 (E_RNA) where: Base-Base interactions energy: -527.253 where: short stacking energy: -197.390 Base-Backbone interact. energy: 2.174 local terms energy: -197.194766 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -729.521644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.521644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.314040 (E_RNA) where: Base-Base interactions energy: -509.009 where: short stacking energy: -207.777 Base-Backbone interact. energy: -0.585 local terms energy: -227.719799 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -653.212266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.212266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.520011 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -162.693 Base-Backbone interact. energy: -1.313 local terms energy: -190.115454 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 5.308 (S_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: 140 Temperature: 1.221429 Total energy: -634.382785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.578483 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -161.744 Base-Backbone interact. energy: -2.421 local terms energy: -190.962808 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 7.196 (S_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: 140 Temperature: 1.285714 Total energy: -582.327112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859026 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -151.650 Base-Backbone interact. energy: -1.630 local terms energy: -166.394362 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -526.247797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620750 (E_RNA) where: Base-Base interactions energy: -380.121 where: short stacking energy: -141.866 Base-Backbone interact. energy: 3.332 local terms energy: -162.832237 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -819.834009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.834009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.700202 (E_RNA) where: Base-Base interactions energy: -587.865 where: short stacking energy: -203.222 Base-Backbone interact. energy: -0.629 local terms energy: -236.206345 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 4.866 (S_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: 141 Temperature: 0.964286 Total energy: -735.314703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.314703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.109410 (E_RNA) where: Base-Base interactions energy: -533.592 where: short stacking energy: -202.770 Base-Backbone interact. energy: -2.030 local terms energy: -200.488036 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -725.294342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.294342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.413612 (E_RNA) where: Base-Base interactions energy: -521.407 where: short stacking energy: -201.239 Base-Backbone interact. energy: 0.195 local terms energy: -209.202079 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -709.253533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.253533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.363261 (E_RNA) where: Base-Base interactions energy: -504.604 where: short stacking energy: -197.541 Base-Backbone interact. energy: 1.208 local terms energy: -209.966668 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -672.136747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.136747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.552255 (E_RNA) where: Base-Base interactions energy: -485.211 where: short stacking energy: -165.127 Base-Backbone interact. energy: -1.441 local terms energy: -190.899476 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 5.416 (S_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: 141 Temperature: 1.221429 Total energy: -655.328357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.328357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.843490 (E_RNA) where: Base-Base interactions energy: -462.868 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.601 local terms energy: -201.374192 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 9.515 (S_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: 141 Temperature: 1.285714 Total energy: -585.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365983 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -163.585 Base-Backbone interact. energy: 1.282 local terms energy: -164.758713 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -528.549575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428136 (E_RNA) where: Base-Base interactions energy: -378.823 where: short stacking energy: -141.449 Base-Backbone interact. energy: 0.399 local terms energy: -161.003354 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 10.879 (S_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: 142 Temperature: 0.900000 Total energy: -822.094359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.094359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.956834 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -207.956 Base-Backbone interact. energy: -0.317 local terms energy: -221.138086 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 2.862 (S_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: 142 Temperature: 0.964286 Total energy: -743.499013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.499013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.500151 (E_RNA) where: Base-Base interactions energy: -515.814 where: short stacking energy: -200.046 Base-Backbone interact. energy: -1.319 local terms energy: -228.366345 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -751.057837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.057837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.950106 (E_RNA) where: Base-Base interactions energy: -545.160 where: short stacking energy: -219.379 Base-Backbone interact. energy: 5.356 local terms energy: -217.146524 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 5.892 (S_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: 142 Temperature: 1.092857 Total energy: -722.265328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.265328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.979228 (E_RNA) where: Base-Base interactions energy: -504.179 where: short stacking energy: -198.628 Base-Backbone interact. energy: -0.296 local terms energy: -223.505043 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 5.714 (S_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: 142 Temperature: 1.157143 Total energy: -673.400119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.400119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.997928 (E_RNA) where: Base-Base interactions energy: -459.857 where: short stacking energy: -168.541 Base-Backbone interact. energy: 0.866 local terms energy: -221.006964 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -660.801758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.801758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.034350 (E_RNA) where: Base-Base interactions energy: -479.121 where: short stacking energy: -160.105 Base-Backbone interact. energy: -1.147 local terms energy: -186.766558 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 6.233 (S_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: 142 Temperature: 1.285714 Total energy: -601.764830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.749816 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -162.084 Base-Backbone interact. energy: -1.113 local terms energy: -177.235752 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -504.185446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867395 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -142.208 Base-Backbone interact. energy: 3.544 local terms energy: -153.927175 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 10.682 (S_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: 143 Temperature: 0.900000 Total energy: -816.627348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.627348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.929187 (E_RNA) where: Base-Base interactions energy: -586.496 where: short stacking energy: -214.366 Base-Backbone interact. energy: -0.351 local terms energy: -233.082055 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 3.302 (S_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: 143 Temperature: 0.964286 Total energy: -770.786581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.786581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.798170 (E_RNA) where: Base-Base interactions energy: -559.414 where: short stacking energy: -215.881 Base-Backbone interact. energy: -0.299 local terms energy: -216.084910 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -733.363146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.363146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.123507 (E_RNA) where: Base-Base interactions energy: -508.545 where: short stacking energy: -198.385 Base-Backbone interact. energy: -1.791 local terms energy: -223.787703 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -715.645985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.645985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.103624 (E_RNA) where: Base-Base interactions energy: -502.383 where: short stacking energy: -192.744 Base-Backbone interact. energy: 0.762 local terms energy: -219.482111 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -629.040263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.040263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.889088 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -159.085 Base-Backbone interact. energy: 4.927 local terms energy: -194.336786 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -634.464037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.464037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.164549 (E_RNA) where: Base-Base interactions energy: -459.637 where: short stacking energy: -156.667 Base-Backbone interact. energy: -1.178 local terms energy: -180.348753 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -636.697241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.697241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.176902 (E_RNA) where: Base-Base interactions energy: -455.184 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.408 local terms energy: -187.584469 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -493.422770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.422770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.770106 (E_RNA) where: Base-Base interactions energy: -371.107 where: short stacking energy: -134.874 Base-Backbone interact. energy: 5.884 local terms energy: -139.547168 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 11.347 (S_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: 144 Temperature: 0.900000 Total energy: -808.361639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.361639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.534444 (E_RNA) where: Base-Base interactions energy: -580.760 where: short stacking energy: -212.539 Base-Backbone interact. energy: 0.073 local terms energy: -232.847972 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -750.435492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.435492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.483416 (E_RNA) where: Base-Base interactions energy: -533.942 where: short stacking energy: -194.676 Base-Backbone interact. energy: -1.183 local terms energy: -219.358494 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -730.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.421267 (E_RNA) where: Base-Base interactions energy: -521.195 where: short stacking energy: -211.494 Base-Backbone interact. energy: -0.810 local terms energy: -209.415533 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.840 (S_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: 1.092857 Total energy: -722.565330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.565330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.388320 (E_RNA) where: Base-Base interactions energy: -526.928 where: short stacking energy: -209.553 Base-Backbone interact. energy: 0.606 local terms energy: -201.067120 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 4.823 (S_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: 144 Temperature: 1.157143 Total energy: -645.209750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.209750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.050227 (E_RNA) where: Base-Base interactions energy: -466.071 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.465 local terms energy: -192.514621 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 13.840 (S_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: 144 Temperature: 1.221429 Total energy: -625.791372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.791372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.266630 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -175.401 Base-Backbone interact. energy: -1.664 local terms energy: -196.196927 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -627.572001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.628147 (E_RNA) where: Base-Base interactions energy: -459.455 where: short stacking energy: -168.650 Base-Backbone interact. energy: 10.947 local terms energy: -185.120487 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -550.102923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878114 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.649 local terms energy: -159.326061 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 11.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -808.832846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.832846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.821365 (E_RNA) where: Base-Base interactions energy: -581.711 where: short stacking energy: -210.037 Base-Backbone interact. energy: -0.496 local terms energy: -231.614433 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -755.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.060101 (E_RNA) where: Base-Base interactions energy: -542.002 where: short stacking energy: -201.453 Base-Backbone interact. energy: -1.066 local terms energy: -212.991775 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -742.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.705289 (E_RNA) where: Base-Base interactions energy: -512.887 where: short stacking energy: -189.684 Base-Backbone interact. energy: -3.707 local terms energy: -229.111667 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 3.653 (S_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: 145 Temperature: 1.092857 Total energy: -712.723777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.723777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.420782 (E_RNA) where: Base-Base interactions energy: -508.228 where: short stacking energy: -190.321 Base-Backbone interact. energy: 2.445 local terms energy: -212.638002 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 5.697 (S_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: 145 Temperature: 1.157143 Total energy: -653.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.667644 (E_RNA) where: Base-Base interactions energy: -476.616 where: short stacking energy: -176.545 Base-Backbone interact. energy: 0.475 local terms energy: -188.526731 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -632.632711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.632711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.562040 (E_RNA) where: Base-Base interactions energy: -468.754 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.484 local terms energy: -172.324395 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 8.929 (S_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: 145 Temperature: 1.285714 Total energy: -634.701181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.701181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.065246 (E_RNA) where: Base-Base interactions energy: -448.043 where: short stacking energy: -173.980 Base-Backbone interact. energy: 1.809 local terms energy: -193.830770 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -516.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744638 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -144.345 Base-Backbone interact. energy: 2.117 local terms energy: -156.706918 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 9.824 (S_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: 146 Temperature: 0.900000 Total energy: -819.617142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.617142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.763696 (E_RNA) where: Base-Base interactions energy: -584.119 where: short stacking energy: -209.194 Base-Backbone interact. energy: -1.639 local terms energy: -238.005431 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 4.147 (S_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: 146 Temperature: 0.964286 Total energy: -745.532553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.532553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.116466 (E_RNA) where: Base-Base interactions energy: -519.554 where: short stacking energy: -207.625 Base-Backbone interact. energy: -0.962 local terms energy: -225.600402 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.584 (S_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: 146 Temperature: 1.028571 Total energy: -728.311616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.311616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.330618 (E_RNA) where: Base-Base interactions energy: -524.631 where: short stacking energy: -180.232 Base-Backbone interact. energy: -1.446 local terms energy: -206.253859 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -729.307594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.307594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.147632 (E_RNA) where: Base-Base interactions energy: -519.000 where: short stacking energy: -196.055 Base-Backbone interact. energy: -0.950 local terms energy: -218.197859 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -679.084610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.084610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.989103 (E_RNA) where: Base-Base interactions energy: -488.942 where: short stacking energy: -184.580 Base-Backbone interact. energy: 0.425 local terms energy: -198.471918 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -626.330168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.330168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.322919 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.402 local terms energy: -182.841423 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 7.993 (S_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: 146 Temperature: 1.285714 Total energy: -598.326468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.234898 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -160.440 Base-Backbone interact. energy: 0.242 local terms energy: -166.866728 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -497.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.140559 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -121.735 Base-Backbone interact. energy: -2.279 local terms energy: -154.955609 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 7.849 (S_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: 147 Temperature: 0.900000 Total energy: -818.041422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.041422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.033421 (E_RNA) where: Base-Base interactions energy: -565.156 where: short stacking energy: -194.734 Base-Backbone interact. energy: -1.642 local terms energy: -256.235636 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 4.992 (S_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: 147 Temperature: 0.964286 Total energy: -743.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.582040 (E_RNA) where: Base-Base interactions energy: -521.214 where: short stacking energy: -207.270 Base-Backbone interact. energy: -0.885 local terms energy: -225.482925 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -715.769992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.769992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.242464 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -190.599 Base-Backbone interact. energy: -2.283 local terms energy: -215.441616 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.472 (S_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: 1.092857 Total energy: -745.360664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.360664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.996852 (E_RNA) where: Base-Base interactions energy: -531.276 where: short stacking energy: -207.220 Base-Backbone interact. energy: 0.269 local terms energy: -221.989761 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -634.670285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.909402 (E_RNA) where: Base-Base interactions energy: -476.417 where: short stacking energy: -177.574 Base-Backbone interact. energy: 2.055 local terms energy: -169.546972 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 9.239 (S_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: 147 Temperature: 1.221429 Total energy: -605.780421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.631271 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -159.294 Base-Backbone interact. energy: -1.517 local terms energy: -181.641280 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 12.851 (S_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: 147 Temperature: 1.285714 Total energy: -596.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023295 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -178.246 Base-Backbone interact. energy: -1.686 local terms energy: -170.684608 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -502.288830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.288830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.063368 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -141.837 Base-Backbone interact. energy: -2.278 local terms energy: -148.399220 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -803.233087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.233087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.226174 (E_RNA) where: Base-Base interactions energy: -564.149 where: short stacking energy: -216.142 Base-Backbone interact. energy: -2.109 local terms energy: -242.967666 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -749.473325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.473325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.614978 (E_RNA) where: Base-Base interactions energy: -528.799 where: short stacking energy: -200.900 Base-Backbone interact. energy: -0.879 local terms energy: -223.937327 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -750.715466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.715466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.838558 (E_RNA) where: Base-Base interactions energy: -521.108 where: short stacking energy: -217.281 Base-Backbone interact. energy: -1.198 local terms energy: -236.532197 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -716.454925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.454925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460743 (E_RNA) where: Base-Base interactions energy: -510.936 where: short stacking energy: -194.277 Base-Backbone interact. energy: -1.012 local terms energy: -205.512814 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -637.971803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.971803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473175 (E_RNA) where: Base-Base interactions energy: -459.493 where: short stacking energy: -163.356 Base-Backbone interact. energy: -2.792 local terms energy: -185.188483 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -636.161344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.161344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.194351 (E_RNA) where: Base-Base interactions energy: -462.254 where: short stacking energy: -152.812 Base-Backbone interact. energy: -1.240 local terms energy: -179.700209 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -508.499570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.499570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.967654 (E_RNA) where: Base-Base interactions energy: -350.177 where: short stacking energy: -124.862 Base-Backbone interact. energy: -1.374 local terms energy: -163.417031 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 6.468 (S_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: 1.350000 Total energy: -526.262061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987185 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -135.791 Base-Backbone interact. energy: 4.343 local terms energy: -179.730387 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -798.676691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.676691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.091660 (E_RNA) where: Base-Base interactions energy: -560.899 where: short stacking energy: -205.118 Base-Backbone interact. energy: 0.023 local terms energy: -241.215726 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -784.550427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.550427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.501078 (E_RNA) where: Base-Base interactions energy: -567.245 where: short stacking energy: -232.801 Base-Backbone interact. energy: -2.160 local terms energy: -222.096283 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 6.951 (S_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: 149 Temperature: 1.028571 Total energy: -742.470073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.470073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.892420 (E_RNA) where: Base-Base interactions energy: -530.515 where: short stacking energy: -215.494 Base-Backbone interact. energy: -1.896 local terms energy: -213.481121 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -715.959595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.959595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.665013 (E_RNA) where: Base-Base interactions energy: -509.445 where: short stacking energy: -194.119 Base-Backbone interact. energy: -1.531 local terms energy: -205.688939 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.705 (S_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: 149 Temperature: 1.157143 Total energy: -641.320598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771323 (E_RNA) where: Base-Base interactions energy: -466.902 where: short stacking energy: -167.644 Base-Backbone interact. energy: -1.545 local terms energy: -180.323845 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -630.439188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.439188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.894785 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -159.162 Base-Backbone interact. energy: 2.006 local terms energy: -212.098905 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 5.456 (S_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: 149 Temperature: 1.285714 Total energy: -531.583951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.886461 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -138.267 Base-Backbone interact. energy: -1.191 local terms energy: -181.706971 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 11.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -492.908157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.908157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106833 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -140.095 Base-Backbone interact. energy: -1.226 local terms energy: -150.505610 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 24.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -805.360346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.360346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.185166 (E_RNA) where: Base-Base interactions energy: -572.272 where: short stacking energy: -213.758 Base-Backbone interact. energy: -0.993 local terms energy: -236.920095 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -752.916063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.916063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.333677 (E_RNA) where: Base-Base interactions energy: -516.030 where: short stacking energy: -204.260 Base-Backbone interact. energy: -2.217 local terms energy: -242.086702 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 7.418 (S_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: 150 Temperature: 1.028571 Total energy: -738.913759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.913759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.683063 (E_RNA) where: Base-Base interactions energy: -519.247 where: short stacking energy: -196.453 Base-Backbone interact. energy: -1.101 local terms energy: -224.335824 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -695.270027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.270027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.713267 (E_RNA) where: Base-Base interactions energy: -498.023 where: short stacking energy: -177.710 Base-Backbone interact. energy: -1.603 local terms energy: -198.087458 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -647.673513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.501453 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.878 local terms energy: -198.924658 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -629.253594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.887454 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -163.837 Base-Backbone interact. energy: -1.580 local terms energy: -199.783125 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 14.634 (S_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: 150 Temperature: 1.285714 Total energy: -533.318469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106305 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.451 local terms energy: -153.584192 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 16.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -476.388456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.388456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144847 (E_RNA) where: Base-Base interactions energy: -345.535 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.121 local terms energy: -144.488002 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -809.960190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.960190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.511547 (E_RNA) where: Base-Base interactions energy: -564.657 where: short stacking energy: -209.144 Base-Backbone interact. energy: 0.322 local terms energy: -250.176697 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -753.654543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.654543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.867234 (E_RNA) where: Base-Base interactions energy: -524.389 where: short stacking energy: -218.880 Base-Backbone interact. energy: -1.196 local terms energy: -236.282337 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -750.420371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.420371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.566171 (E_RNA) where: Base-Base interactions energy: -531.478 where: short stacking energy: -204.928 Base-Backbone interact. energy: -0.185 local terms energy: -222.903463 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -713.786893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.786893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.062536 (E_RNA) where: Base-Base interactions energy: -520.597 where: short stacking energy: -198.563 Base-Backbone interact. energy: -0.181 local terms energy: -194.285063 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -649.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.509221 (E_RNA) where: Base-Base interactions energy: -453.186 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.680 local terms energy: -200.643251 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -616.125628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.125628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.007699 (E_RNA) where: Base-Base interactions energy: -449.213 where: short stacking energy: -153.711 Base-Backbone interact. energy: -1.186 local terms energy: -171.608216 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 5.882 (S_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: 151 Temperature: 1.285714 Total energy: -531.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237956 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -137.520 Base-Backbone interact. energy: -2.722 local terms energy: -163.481544 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -512.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789150 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -133.919 Base-Backbone interact. energy: -2.043 local terms energy: -157.410901 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 14.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -808.610995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.610995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.400689 (E_RNA) where: Base-Base interactions energy: -572.881 where: short stacking energy: -216.796 Base-Backbone interact. energy: 0.093 local terms energy: -239.613143 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -772.657165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.657165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.078747 (E_RNA) where: Base-Base interactions energy: -563.724 where: short stacking energy: -229.243 Base-Backbone interact. energy: 0.625 local terms energy: -217.980339 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -727.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.948914 (E_RNA) where: Base-Base interactions energy: -522.315 where: short stacking energy: -200.906 Base-Backbone interact. energy: -2.072 local terms energy: -206.562328 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -712.223162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.223162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.395776 (E_RNA) where: Base-Base interactions energy: -500.285 where: short stacking energy: -181.833 Base-Backbone interact. energy: 0.754 local terms energy: -213.864452 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -664.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.035537 (E_RNA) where: Base-Base interactions energy: -484.720 where: short stacking energy: -176.859 Base-Backbone interact. energy: 2.999 local terms energy: -189.314895 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -642.840011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.840011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.015889 (E_RNA) where: Base-Base interactions energy: -458.277 where: short stacking energy: -175.346 Base-Backbone interact. energy: 3.390 local terms energy: -195.129519 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 7.176 (S_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: 152 Temperature: 1.285714 Total energy: -544.989765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.157441 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.503 local terms energy: -162.041747 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -512.021859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.618949 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -158.296 Base-Backbone interact. energy: -1.324 local terms energy: -141.085039 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -822.809619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.809619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.455642 (E_RNA) where: Base-Base interactions energy: -577.892 where: short stacking energy: -222.211 Base-Backbone interact. energy: -2.282 local terms energy: -247.281192 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -772.109858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.109858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.681703 (E_RNA) where: Base-Base interactions energy: -562.395 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.033 local terms energy: -216.253614 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 6.572 (S_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: 153 Temperature: 1.028571 Total energy: -737.948661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.948661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.058104 (E_RNA) where: Base-Base interactions energy: -549.735 where: short stacking energy: -209.575 Base-Backbone interact. energy: 0.387 local terms energy: -191.709880 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -716.203170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.203170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.827428 (E_RNA) where: Base-Base interactions energy: -505.275 where: short stacking energy: -185.828 Base-Backbone interact. energy: 1.107 local terms energy: -213.659204 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -661.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.477689 (E_RNA) where: Base-Base interactions energy: -468.507 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.195 local terms energy: -198.775866 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 6.090 (S_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: 1.221429 Total energy: -639.019056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.019056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.012286 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -163.997 Base-Backbone interact. energy: 4.468 local terms energy: -199.726395 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 8.993 (S_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: 153 Temperature: 1.285714 Total energy: -572.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046414 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.210 local terms energy: -172.872554 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -520.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784899 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -146.842 Base-Backbone interact. energy: -1.378 local terms energy: -160.516765 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 12.413 (S_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: 154 Temperature: 0.900000 Total energy: -818.283085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.283085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.528510 (E_RNA) where: Base-Base interactions energy: -587.973 where: short stacking energy: -223.155 Base-Backbone interact. energy: 0.151 local terms energy: -235.706784 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -755.339291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.339291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.531084 (E_RNA) where: Base-Base interactions energy: -540.515 where: short stacking energy: -211.301 Base-Backbone interact. energy: -0.151 local terms energy: -221.865043 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 7.192 (S_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: 154 Temperature: 1.028571 Total energy: -745.880410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.880410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.064810 (E_RNA) where: Base-Base interactions energy: -529.066 where: short stacking energy: -196.830 Base-Backbone interact. energy: -0.227 local terms energy: -220.772211 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -714.814596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.814596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.913251 (E_RNA) where: Base-Base interactions energy: -521.611 where: short stacking energy: -183.157 Base-Backbone interact. energy: -2.215 local terms energy: -191.087115 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -634.874698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.874698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.865914 (E_RNA) where: Base-Base interactions energy: -458.147 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.614 local terms energy: -185.104740 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 8.991 (S_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: 154 Temperature: 1.221429 Total energy: -602.634102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347260 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.725 local terms energy: -195.265447 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 7.713 (S_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: 154 Temperature: 1.285714 Total energy: -528.508689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942817 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -131.302 Base-Backbone interact. energy: -1.008 local terms energy: -167.771961 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -544.436840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.436840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764278 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -134.450 Base-Backbone interact. energy: 5.429 local terms energy: -161.956727 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 14.327 (S_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: 155 Temperature: 0.900000 Total energy: -838.241277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.241277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.732502 (E_RNA) where: Base-Base interactions energy: -583.794 where: short stacking energy: -211.006 Base-Backbone interact. energy: -3.453 local terms energy: -255.485187 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -770.645371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.645371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.652537 (E_RNA) where: Base-Base interactions energy: -543.996 where: short stacking energy: -207.220 Base-Backbone interact. energy: -0.706 local terms energy: -232.950659 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -736.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.396285 (E_RNA) where: Base-Base interactions energy: -541.451 where: short stacking energy: -198.579 Base-Backbone interact. energy: -0.348 local terms energy: -198.597285 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -718.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.340149 (E_RNA) where: Base-Base interactions energy: -514.063 where: short stacking energy: -195.260 Base-Backbone interact. energy: 1.621 local terms energy: -206.897754 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -647.342622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.342622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.393796 (E_RNA) where: Base-Base interactions energy: -458.881 where: short stacking energy: -173.901 Base-Backbone interact. energy: -1.041 local terms energy: -199.471611 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -545.152069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468000 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.926 local terms energy: -173.846896 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -579.468841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688833 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -168.269 Base-Backbone interact. energy: 0.171 local terms energy: -164.056743 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -563.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994803 (E_RNA) where: Base-Base interactions energy: -380.933 where: short stacking energy: -132.533 Base-Backbone interact. energy: -0.522 local terms energy: -200.539226 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 18.559 (S_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: 156 Temperature: 0.900000 Total energy: -813.309366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.309366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.011415 (E_RNA) where: Base-Base interactions energy: -572.651 where: short stacking energy: -201.366 Base-Backbone interact. energy: -3.579 local terms energy: -241.781350 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -782.678156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.678156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.988955 (E_RNA) where: Base-Base interactions energy: -558.164 where: short stacking energy: -211.264 Base-Backbone interact. energy: -1.283 local terms energy: -230.541724 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 7.311 (S_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: 156 Temperature: 1.028571 Total energy: -736.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.004297 (E_RNA) where: Base-Base interactions energy: -526.411 where: short stacking energy: -186.427 Base-Backbone interact. energy: -0.593 local terms energy: -214.000081 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -723.163388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.163388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.363515 (E_RNA) where: Base-Base interactions energy: -523.931 where: short stacking energy: -207.257 Base-Backbone interact. energy: 1.408 local terms energy: -205.840756 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -626.736490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.736490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.245487 (E_RNA) where: Base-Base interactions energy: -453.194 where: short stacking energy: -163.300 Base-Backbone interact. energy: 1.205 local terms energy: -183.256469 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -556.484535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321863 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -150.883 Base-Backbone interact. energy: -1.200 local terms energy: -167.262608 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -562.167134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596555 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -150.894 Base-Backbone interact. energy: 0.696 local terms energy: -166.194654 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 13.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -533.868788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638726 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -138.734 Base-Backbone interact. energy: 0.038 local terms energy: -174.880437 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 14.770 (S_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: 157 Temperature: 0.900000 Total energy: -792.318529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.318529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.285818 (E_RNA) where: Base-Base interactions energy: -574.554 where: short stacking energy: -195.920 Base-Backbone interact. energy: 3.684 local terms energy: -227.415869 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -785.101825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.101825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.938568 (E_RNA) where: Base-Base interactions energy: -563.414 where: short stacking energy: -214.844 Base-Backbone interact. energy: 0.106 local terms energy: -228.630669 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 6.837 (S_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: 157 Temperature: 1.028571 Total energy: -741.446114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.446114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.423217 (E_RNA) where: Base-Base interactions energy: -536.148 where: short stacking energy: -195.422 Base-Backbone interact. energy: -0.760 local terms energy: -209.514854 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -733.129345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.129345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.072097 (E_RNA) where: Base-Base interactions energy: -537.357 where: short stacking energy: -190.649 Base-Backbone interact. energy: 2.187 local terms energy: -198.902375 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -618.659588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.311334 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -167.707 Base-Backbone interact. energy: -1.545 local terms energy: -174.441097 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -578.730807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896701 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -147.405 Base-Backbone interact. energy: -1.147 local terms energy: -173.958916 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -537.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.414957 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -147.184 Base-Backbone interact. energy: -1.617 local terms energy: -156.883638 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -540.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239329 (E_RNA) where: Base-Base interactions energy: -388.092 where: short stacking energy: -127.149 Base-Backbone interact. energy: 0.632 local terms energy: -167.778986 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 14.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -822.367758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.367758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.830119 (E_RNA) where: Base-Base interactions energy: -575.880 where: short stacking energy: -212.238 Base-Backbone interact. energy: -2.653 local terms energy: -248.296781 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -792.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.119767 (E_RNA) where: Base-Base interactions energy: -549.509 where: short stacking energy: -209.995 Base-Backbone interact. energy: -0.066 local terms energy: -249.544973 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -725.578516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.578516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514810 (E_RNA) where: Base-Base interactions energy: -525.490 where: short stacking energy: -194.702 Base-Backbone interact. energy: -1.354 local terms energy: -199.670520 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -742.962425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.962425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.294193 (E_RNA) where: Base-Base interactions energy: -530.407 where: short stacking energy: -194.671 Base-Backbone interact. energy: -1.096 local terms energy: -214.791134 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -615.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.351876 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.956 local terms energy: -185.866672 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -608.443107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.222434 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -151.170 Base-Backbone interact. energy: 1.642 local terms energy: -193.740425 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -540.349864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.840434 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.558 local terms energy: -182.843066 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 6.491 (S_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: 158 Temperature: 1.350000 Total energy: -557.212428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170891 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -142.846 Base-Backbone interact. energy: -1.321 local terms energy: -172.032742 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 12.958 (S_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: 159 Temperature: 0.900000 Total energy: -823.360872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.360872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.392297 (E_RNA) where: Base-Base interactions energy: -591.500 where: short stacking energy: -221.067 Base-Backbone interact. energy: -3.746 local terms energy: -234.146017 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -778.272265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.272265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.367059 (E_RNA) where: Base-Base interactions energy: -536.836 where: short stacking energy: -210.845 Base-Backbone interact. energy: 2.203 local terms energy: -250.733653 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -756.076840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.076840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.673927 (E_RNA) where: Base-Base interactions energy: -537.850 where: short stacking energy: -182.481 Base-Backbone interact. energy: -2.850 local terms energy: -215.974121 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -729.587304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.587304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.490722 (E_RNA) where: Base-Base interactions energy: -527.349 where: short stacking energy: -202.161 Base-Backbone interact. energy: -1.676 local terms energy: -209.466115 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -637.335583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.335583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104444 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.948 local terms energy: -198.631275 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -631.043131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.043131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.043348 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.379 local terms energy: -190.652636 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 7.000 (S_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: 159 Temperature: 1.285714 Total energy: -539.129454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348432 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -136.729 Base-Backbone interact. energy: 4.557 local terms energy: -171.357978 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 13.219 (S_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: 1.350000 Total energy: -551.558007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207289 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -132.734 Base-Backbone interact. energy: 0.055 local terms energy: -157.225534 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 8.649 (S_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: 160 Temperature: 0.900000 Total energy: -822.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.216969 (E_RNA) where: Base-Base interactions energy: -587.646 where: short stacking energy: -203.882 Base-Backbone interact. energy: 0.150 local terms energy: -238.720422 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -771.841656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.841656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.849228 (E_RNA) where: Base-Base interactions energy: -548.254 where: short stacking energy: -214.720 Base-Backbone interact. energy: -1.302 local terms energy: -229.293937 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -742.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.749873 (E_RNA) where: Base-Base interactions energy: -528.702 where: short stacking energy: -196.805 Base-Backbone interact. energy: -0.568 local terms energy: -213.480421 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -693.005834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.005834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.103530 (E_RNA) where: Base-Base interactions energy: -498.660 where: short stacking energy: -189.023 Base-Backbone interact. energy: 1.008 local terms energy: -201.450564 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -648.723224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.723224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.140971 (E_RNA) where: Base-Base interactions energy: -462.575 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.152 local terms energy: -190.413394 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 4.418 (S_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: 160 Temperature: 1.221429 Total energy: -630.282960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.282960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.298026 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -166.937 Base-Backbone interact. energy: 1.484 local terms energy: -190.501343 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -590.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772587 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.695 local terms energy: -175.339588 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -550.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698366 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -134.318 Base-Backbone interact. energy: 1.920 local terms energy: -174.544886 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -812.961058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.961058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.412060 (E_RNA) where: Base-Base interactions energy: -575.902 where: short stacking energy: -207.827 Base-Backbone interact. energy: -1.865 local terms energy: -240.645160 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -798.281100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.281100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.526601 (E_RNA) where: Base-Base interactions energy: -581.432 where: short stacking energy: -225.506 Base-Backbone interact. energy: 2.059 local terms energy: -227.153876 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -732.570120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.570120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.660148 (E_RNA) where: Base-Base interactions energy: -530.548 where: short stacking energy: -190.727 Base-Backbone interact. energy: -1.983 local terms energy: -201.128286 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -707.062181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.062181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.101462 (E_RNA) where: Base-Base interactions energy: -495.288 where: short stacking energy: -185.439 Base-Backbone interact. energy: -1.487 local terms energy: -216.327148 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -649.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.044867 (E_RNA) where: Base-Base interactions energy: -451.078 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.876 local terms energy: -205.090796 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 7.737 (S_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: 161 Temperature: 1.221429 Total energy: -611.304923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.304923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.660820 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -156.902 Base-Backbone interact. energy: 1.718 local terms energy: -189.178847 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 5.356 (S_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: 161 Temperature: 1.285714 Total energy: -578.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517006 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.674 local terms energy: -179.311222 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -514.465997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995701 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.150 local terms energy: -165.961921 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -795.515480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.515480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.855984 (E_RNA) where: Base-Base interactions energy: -569.658 where: short stacking energy: -216.185 Base-Backbone interact. energy: 0.307 local terms energy: -234.504967 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -788.382202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.382202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.572626 (E_RNA) where: Base-Base interactions energy: -570.415 where: short stacking energy: -222.475 Base-Backbone interact. energy: 1.747 local terms energy: -226.904031 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -737.932355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.932355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.738859 (E_RNA) where: Base-Base interactions energy: -544.565 where: short stacking energy: -199.376 Base-Backbone interact. energy: -0.559 local terms energy: -194.615342 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -728.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.752985 (E_RNA) where: Base-Base interactions energy: -503.463 where: short stacking energy: -192.330 Base-Backbone interact. energy: -1.629 local terms energy: -230.660928 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -658.678709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.678709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283625 (E_RNA) where: Base-Base interactions energy: -453.220 where: short stacking energy: -166.263 Base-Backbone interact. energy: -2.536 local terms energy: -214.527813 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 11.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -619.944127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.944127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.550312 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -173.730 Base-Backbone interact. energy: -2.040 local terms energy: -175.630258 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 6.606 (S_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: 162 Temperature: 1.285714 Total energy: -594.619937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775515 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -157.008 Base-Backbone interact. energy: -2.346 local terms energy: -176.660572 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -517.277961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917801 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -143.022 Base-Backbone interact. energy: 2.663 local terms energy: -150.060052 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 10.640 (S_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: 163 Temperature: 0.900000 Total energy: -813.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.255331 (E_RNA) where: Base-Base interactions energy: -580.344 where: short stacking energy: -212.106 Base-Backbone interact. energy: -0.592 local terms energy: -237.318948 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 4.695 (S_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: 163 Temperature: 0.964286 Total energy: -764.702948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.702948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.877275 (E_RNA) where: Base-Base interactions energy: -559.161 where: short stacking energy: -197.550 Base-Backbone interact. energy: -0.434 local terms energy: -205.282058 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -769.254681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.254681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.900951 (E_RNA) where: Base-Base interactions energy: -553.276 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.874 local terms energy: -221.750787 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -729.301724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.301724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.506895 (E_RNA) where: Base-Base interactions energy: -521.745 where: short stacking energy: -191.196 Base-Backbone interact. energy: -1.563 local terms energy: -210.199369 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -644.635265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.635265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.148052 (E_RNA) where: Base-Base interactions energy: -468.246 where: short stacking energy: -179.229 Base-Backbone interact. energy: -1.503 local terms energy: -183.399241 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 8.513 (S_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: 163 Temperature: 1.221429 Total energy: -616.077102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.077102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.677254 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -170.950 Base-Backbone interact. energy: 4.135 local terms energy: -182.053884 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -565.431457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883246 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -157.708 Base-Backbone interact. energy: 4.205 local terms energy: -180.110393 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -500.677918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301369 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -134.102 Base-Backbone interact. energy: 2.845 local terms energy: -155.724579 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -810.150258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.150258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.464732 (E_RNA) where: Base-Base interactions energy: -576.796 where: short stacking energy: -219.312 Base-Backbone interact. energy: -0.841 local terms energy: -237.827249 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -747.149950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.149950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.975443 (E_RNA) where: Base-Base interactions energy: -538.516 where: short stacking energy: -190.428 Base-Backbone interact. energy: -1.501 local terms energy: -207.958517 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -763.369512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.369512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854557 (E_RNA) where: Base-Base interactions energy: -548.751 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.947 local terms energy: -220.156272 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -707.873119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.873119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.379425 (E_RNA) where: Base-Base interactions energy: -494.169 where: short stacking energy: -181.929 Base-Backbone interact. energy: -1.158 local terms energy: -216.052632 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -666.743302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.275657 (E_RNA) where: Base-Base interactions energy: -496.585 where: short stacking energy: -186.064 Base-Backbone interact. energy: 2.692 local terms energy: -180.381778 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -617.561137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.561137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.873388 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -156.711 Base-Backbone interact. energy: 4.796 local terms energy: -179.416872 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -571.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223467 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -148.799 Base-Backbone interact. energy: -1.698 local terms energy: -154.090358 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -505.722815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334367 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -149.838 Base-Backbone interact. energy: -3.276 local terms energy: -145.034279 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -807.380946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.380946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.107108 (E_RNA) where: Base-Base interactions energy: -572.871 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.796 local terms energy: -238.440156 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 4.726 (S_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: 165 Temperature: 0.964286 Total energy: -766.456564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.456564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.663126 (E_RNA) where: Base-Base interactions energy: -549.584 where: short stacking energy: -205.030 Base-Backbone interact. energy: 1.471 local terms energy: -219.550548 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -753.977267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.162114 (E_RNA) where: Base-Base interactions energy: -529.551 where: short stacking energy: -213.330 Base-Backbone interact. energy: -0.209 local terms energy: -229.402042 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 5.185 (S_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: 165 Temperature: 1.092857 Total energy: -673.189263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.189263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.576729 (E_RNA) where: Base-Base interactions energy: -476.994 where: short stacking energy: -182.895 Base-Backbone interact. energy: 1.235 local terms energy: -206.817596 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -683.246195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.246195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.460295 (E_RNA) where: Base-Base interactions energy: -475.304 where: short stacking energy: -185.096 Base-Backbone interact. energy: -2.050 local terms energy: -211.106076 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 5.214 (S_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: 1.221429 Total energy: -633.851764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.851764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.804046 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -160.789 Base-Backbone interact. energy: 0.531 local terms energy: -183.289470 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -575.886421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.915810 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -148.708 Base-Backbone interact. energy: -1.324 local terms energy: -161.868619 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -508.585499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.585499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.489270 (E_RNA) where: Base-Base interactions energy: -358.655 where: short stacking energy: -129.928 Base-Backbone interact. energy: 0.482 local terms energy: -155.316727 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -789.213112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.213112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.519677 (E_RNA) where: Base-Base interactions energy: -556.463 where: short stacking energy: -199.572 Base-Backbone interact. energy: -3.074 local terms energy: -234.983057 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 5.307 (S_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: 166 Temperature: 0.964286 Total energy: -776.530832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.530832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.107372 (E_RNA) where: Base-Base interactions energy: -557.369 where: short stacking energy: -205.050 Base-Backbone interact. energy: -1.233 local terms energy: -218.505568 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -751.035539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.035539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.055170 (E_RNA) where: Base-Base interactions energy: -534.086 where: short stacking energy: -205.962 Base-Backbone interact. energy: -0.489 local terms energy: -222.479464 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -681.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.455293 (E_RNA) where: Base-Base interactions energy: -484.803 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.405 local terms energy: -203.246640 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 7.176 (S_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: 1.157143 Total energy: -674.545810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.545810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.190358 (E_RNA) where: Base-Base interactions energy: -482.469 where: short stacking energy: -171.709 Base-Backbone interact. energy: 0.246 local terms energy: -198.967452 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 6.645 (S_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: 166 Temperature: 1.221429 Total energy: -649.870359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.870359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.453297 (E_RNA) where: Base-Base interactions energy: -473.469 where: short stacking energy: -179.928 Base-Backbone interact. energy: 1.415 local terms energy: -183.399847 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -602.702302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.162224 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -158.322 Base-Backbone interact. energy: -1.365 local terms energy: -182.239505 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -518.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334717 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -131.296 Base-Backbone interact. energy: 0.875 local terms energy: -166.270571 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 7.492 (S_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: -792.577845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.577845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.788438 (E_RNA) where: Base-Base interactions energy: -554.950 where: short stacking energy: -197.727 Base-Backbone interact. energy: -3.057 local terms energy: -238.780937 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 4.211 (S_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: 167 Temperature: 0.964286 Total energy: -772.031120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.031120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.157908 (E_RNA) where: Base-Base interactions energy: -550.051 where: short stacking energy: -214.529 Base-Backbone interact. energy: -1.169 local terms energy: -221.937756 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -768.145943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.145943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.103902 (E_RNA) where: Base-Base interactions energy: -541.870 where: short stacking energy: -206.716 Base-Backbone interact. energy: 0.307 local terms energy: -234.540684 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 7.958 (S_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: 167 Temperature: 1.092857 Total energy: -692.243399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.243399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.056993 (E_RNA) where: Base-Base interactions energy: -492.277 where: short stacking energy: -187.693 Base-Backbone interact. energy: -1.533 local terms energy: -207.247668 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 8.814 (S_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: 167 Temperature: 1.157143 Total energy: -653.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.097474 (E_RNA) where: Base-Base interactions energy: -478.388 where: short stacking energy: -173.535 Base-Backbone interact. energy: -1.540 local terms energy: -180.169033 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -569.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099650 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -146.448 Base-Backbone interact. energy: -1.269 local terms energy: -153.966123 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -647.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.716780 (E_RNA) where: Base-Base interactions energy: -454.542 where: short stacking energy: -162.856 Base-Backbone interact. energy: -1.896 local terms energy: -199.278865 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -501.092880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.194470 (E_RNA) where: Base-Base interactions energy: -345.782 where: short stacking energy: -123.753 Base-Backbone interact. energy: 1.813 local terms energy: -164.226063 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -801.409432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.409432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.094931 (E_RNA) where: Base-Base interactions energy: -556.935 where: short stacking energy: -212.878 Base-Backbone interact. energy: -3.452 local terms energy: -245.707805 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 4.685 (S_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: 168 Temperature: 0.964286 Total energy: -785.022882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.022882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.779215 (E_RNA) where: Base-Base interactions energy: -567.988 where: short stacking energy: -228.579 Base-Backbone interact. energy: -0.595 local terms energy: -217.196020 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.756 (S_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: 168 Temperature: 1.028571 Total energy: -723.781418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.781418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.253432 (E_RNA) where: Base-Base interactions energy: -515.185 where: short stacking energy: -202.139 Base-Backbone interact. energy: 1.049 local terms energy: -218.118017 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 8.472 (S_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: 168 Temperature: 1.092857 Total energy: -753.949559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.949559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.008308 (E_RNA) where: Base-Base interactions energy: -536.994 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.658 local terms energy: -223.356106 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -641.349256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.349256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.205022 (E_RNA) where: Base-Base interactions energy: -455.618 where: short stacking energy: -163.648 Base-Backbone interact. energy: 3.944 local terms energy: -196.531221 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -610.491836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.491836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.548106 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -145.514 Base-Backbone interact. energy: 0.303 local terms energy: -186.176613 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -630.215216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.215216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.526852 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -161.388 Base-Backbone interact. energy: -1.206 local terms energy: -190.576684 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -534.088505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080984 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.362 local terms energy: -163.893766 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -810.827671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.827671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.658724 (E_RNA) where: Base-Base interactions energy: -563.623 where: short stacking energy: -206.517 Base-Backbone interact. energy: -1.073 local terms energy: -249.963319 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: 3.831 (S_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: 169 Temperature: 0.964286 Total energy: -794.175680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.175680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.189492 (E_RNA) where: Base-Base interactions energy: -569.038 where: short stacking energy: -219.791 Base-Backbone interact. energy: -0.576 local terms energy: -225.575270 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -692.366313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.366313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.324919 (E_RNA) where: Base-Base interactions energy: -482.508 where: short stacking energy: -180.243 Base-Backbone interact. energy: -0.361 local terms energy: -216.456682 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 6.959 (S_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: 169 Temperature: 1.092857 Total energy: -752.190163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.190163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.379822 (E_RNA) where: Base-Base interactions energy: -532.948 where: short stacking energy: -206.548 Base-Backbone interact. energy: 0.971 local terms energy: -227.402137 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 7.190 (S_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: 169 Temperature: 1.157143 Total energy: -648.234885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.761879 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -171.332 Base-Backbone interact. energy: 0.885 local terms energy: -182.356327 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -665.655293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.655293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.271145 (E_RNA) where: Base-Base interactions energy: -482.576 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.493 local terms energy: -188.202048 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 5.616 (S_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: 169 Temperature: 1.285714 Total energy: -574.319080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320111 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -138.655 Base-Backbone interact. energy: -1.338 local terms energy: -162.137592 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -501.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148520 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -128.630 Base-Backbone interact. energy: 0.063 local terms energy: -154.689848 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -807.259764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.259764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.706998 (E_RNA) where: Base-Base interactions energy: -566.997 where: short stacking energy: -207.381 Base-Backbone interact. energy: -0.702 local terms energy: -243.007537 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 3.447 (S_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: 170 Temperature: 0.964286 Total energy: -767.712390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.712390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.233757 (E_RNA) where: Base-Base interactions energy: -535.665 where: short stacking energy: -206.054 Base-Backbone interact. energy: -0.830 local terms energy: -231.738275 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -769.865800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.865800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.778107 (E_RNA) where: Base-Base interactions energy: -553.034 where: short stacking energy: -210.491 Base-Backbone interact. energy: 1.016 local terms energy: -224.759558 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 6.912 (S_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: 170 Temperature: 1.092857 Total energy: -678.562997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.562997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.691351 (E_RNA) where: Base-Base interactions energy: -482.649 where: short stacking energy: -193.212 Base-Backbone interact. energy: -1.436 local terms energy: -205.606205 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -662.313963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.313963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.034521 (E_RNA) where: Base-Base interactions energy: -482.644 where: short stacking energy: -179.246 Base-Backbone interact. energy: 4.941 local terms energy: -192.331006 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 7.721 (S_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: 170 Temperature: 1.221429 Total energy: -639.577361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.577361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.781115 (E_RNA) where: Base-Base interactions energy: -472.217 where: short stacking energy: -182.959 Base-Backbone interact. energy: 6.992 local terms energy: -179.556168 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 5.204 (S_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: 170 Temperature: 1.285714 Total energy: -604.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.953279 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -153.816 Base-Backbone interact. energy: 1.818 local terms energy: -179.042015 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -520.341119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762699 (E_RNA) where: Base-Base interactions energy: -358.071 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.506 local terms energy: -172.186100 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -798.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.201848 (E_RNA) where: Base-Base interactions energy: -578.019 where: short stacking energy: -215.225 Base-Backbone interact. energy: -2.070 local terms energy: -223.112777 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 4.361 (S_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: 171 Temperature: 0.964286 Total energy: -752.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.019529 (E_RNA) where: Base-Base interactions energy: -531.836 where: short stacking energy: -199.565 Base-Backbone interact. energy: -1.085 local terms energy: -220.098703 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -788.741013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.741013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.522441 (E_RNA) where: Base-Base interactions energy: -552.574 where: short stacking energy: -210.139 Base-Backbone interact. energy: 0.046 local terms energy: -242.994409 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -681.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.331658 (E_RNA) where: Base-Base interactions energy: -492.594 where: short stacking energy: -175.568 Base-Backbone interact. energy: 2.000 local terms energy: -200.738406 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -670.543175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.543175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.395970 (E_RNA) where: Base-Base interactions energy: -498.029 where: short stacking energy: -182.603 Base-Backbone interact. energy: -1.053 local terms energy: -178.313483 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -594.009806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608514 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.789 local terms energy: -183.963229 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -618.465787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.465787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.283919 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -161.678 Base-Backbone interact. energy: 1.508 local terms energy: -182.887557 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -511.533681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240205 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -125.780 Base-Backbone interact. energy: 3.194 local terms energy: -156.996508 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -785.695329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.695329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.267828 (E_RNA) where: Base-Base interactions energy: -562.239 where: short stacking energy: -202.543 Base-Backbone interact. energy: -1.517 local terms energy: -227.511792 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 5.572 (S_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: 172 Temperature: 0.964286 Total energy: -774.117200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.117200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.519445 (E_RNA) where: Base-Base interactions energy: -548.789 where: short stacking energy: -207.079 Base-Backbone interact. energy: -3.294 local terms energy: -222.436415 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -772.363213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.569091 (E_RNA) where: Base-Base interactions energy: -537.522 where: short stacking energy: -216.133 Base-Backbone interact. energy: -1.431 local terms energy: -241.616385 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 8.206 (S_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: 172 Temperature: 1.092857 Total energy: -725.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.425202 (E_RNA) where: Base-Base interactions energy: -525.303 where: short stacking energy: -215.814 Base-Backbone interact. energy: -1.336 local terms energy: -207.786372 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -658.094382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.094382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.021840 (E_RNA) where: Base-Base interactions energy: -473.532 where: short stacking energy: -170.534 Base-Backbone interact. energy: -2.086 local terms energy: -191.403646 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -611.161785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.217742 (E_RNA) where: Base-Base interactions energy: -452.558 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.819 local terms energy: -164.840704 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -633.841277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.841277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.696445 (E_RNA) where: Base-Base interactions energy: -450.674 where: short stacking energy: -171.517 Base-Backbone interact. energy: -2.468 local terms energy: -186.554111 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -537.553190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.553190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.487906 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.639 local terms energy: -173.732785 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 16.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -796.589193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.589193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.124853 (E_RNA) where: Base-Base interactions energy: -560.547 where: short stacking energy: -204.933 Base-Backbone interact. energy: -2.241 local terms energy: -237.336740 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -788.321836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.321836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.079401 (E_RNA) where: Base-Base interactions energy: -558.390 where: short stacking energy: -232.072 Base-Backbone interact. energy: -0.029 local terms energy: -237.660054 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -743.099505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.099505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.892404 (E_RNA) where: Base-Base interactions energy: -542.490 where: short stacking energy: -200.785 Base-Backbone interact. energy: -0.932 local terms energy: -200.469844 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -697.794224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.440486 (E_RNA) where: Base-Base interactions energy: -499.244 where: short stacking energy: -193.560 Base-Backbone interact. energy: -0.492 local terms energy: -206.704870 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -673.624844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.624844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.215662 (E_RNA) where: Base-Base interactions energy: -488.903 where: short stacking energy: -170.120 Base-Backbone interact. energy: 3.422 local terms energy: -194.734172 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -624.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.127234 (E_RNA) where: Base-Base interactions energy: -453.430 where: short stacking energy: -152.572 Base-Backbone interact. energy: 3.340 local terms energy: -186.038051 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -590.874953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364008 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -147.197 Base-Backbone interact. energy: -2.162 local terms energy: -182.524956 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -542.843768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.843768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227528 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -144.155 Base-Backbone interact. energy: 2.307 local terms energy: -162.386474 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -790.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.696048 (E_RNA) where: Base-Base interactions energy: -558.055 where: short stacking energy: -215.244 Base-Backbone interact. energy: -1.142 local terms energy: -238.499641 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -797.765910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.765910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.118296 (E_RNA) where: Base-Base interactions energy: -568.544 where: short stacking energy: -222.593 Base-Backbone interact. energy: -1.267 local terms energy: -236.306905 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -738.947019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.947019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.804105 (E_RNA) where: Base-Base interactions energy: -521.899 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.085 local terms energy: -218.820906 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 1.857 (S_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: 174 Temperature: 1.092857 Total energy: -716.854136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.854136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.047000 (E_RNA) where: Base-Base interactions energy: -533.184 where: short stacking energy: -193.414 Base-Backbone interact. energy: -1.191 local terms energy: -187.671273 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -652.944765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.944765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.051709 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -165.262 Base-Backbone interact. energy: -1.073 local terms energy: -213.805555 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -590.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777853 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -154.540 Base-Backbone interact. energy: 9.115 local terms energy: -173.199418 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -563.029690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977690 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -144.750 Base-Backbone interact. energy: 0.447 local terms energy: -172.377280 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -582.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776176 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -156.976 Base-Backbone interact. energy: -2.746 local terms energy: -158.032885 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -798.078896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.078896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.835992 (E_RNA) where: Base-Base interactions energy: -566.982 where: short stacking energy: -224.004 Base-Backbone interact. energy: -1.959 local terms energy: -234.894487 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -799.130106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.130106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.087441 (E_RNA) where: Base-Base interactions energy: -554.337 where: short stacking energy: -216.428 Base-Backbone interact. energy: 8.105 local terms energy: -259.854781 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -722.394460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.394460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.241083 (E_RNA) where: Base-Base interactions energy: -539.853 where: short stacking energy: -202.978 Base-Backbone interact. energy: 3.656 local terms energy: -187.044538 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -708.909626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.909626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.003526 (E_RNA) where: Base-Base interactions energy: -540.264 where: short stacking energy: -179.844 Base-Backbone interact. energy: -1.058 local terms energy: -174.681687 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -653.938729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.938729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.384662 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -167.200 Base-Backbone interact. energy: -1.173 local terms energy: -206.665795 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 7.446 (S_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: 175 Temperature: 1.221429 Total energy: -586.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757825 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -154.923 Base-Backbone interact. energy: 3.012 local terms energy: -181.261067 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 12.098 (S_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: 175 Temperature: 1.285714 Total energy: -613.617045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.617045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.404788 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -154.588 Base-Backbone interact. energy: 0.281 local terms energy: -179.311448 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 10.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -626.354624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.354624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.298533 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -160.980 Base-Backbone interact. energy: 2.441 local terms energy: -185.702795 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -826.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.521695 (E_RNA) where: Base-Base interactions energy: -586.160 where: short stacking energy: -224.673 Base-Backbone interact. energy: -0.102 local terms energy: -247.259104 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 6.993 (S_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: 176 Temperature: 0.964286 Total energy: -783.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.917577 (E_RNA) where: Base-Base interactions energy: -553.554 where: short stacking energy: -209.957 Base-Backbone interact. energy: -2.395 local terms energy: -231.968407 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -743.759047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.759047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.817394 (E_RNA) where: Base-Base interactions energy: -547.510 where: short stacking energy: -187.925 Base-Backbone interact. energy: -2.292 local terms energy: -196.015111 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -690.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.217305 (E_RNA) where: Base-Base interactions energy: -504.054 where: short stacking energy: -179.783 Base-Backbone interact. energy: -2.970 local terms energy: -195.193671 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -638.439519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.439519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.164703 (E_RNA) where: Base-Base interactions energy: -459.882 where: short stacking energy: -172.667 Base-Backbone interact. energy: 0.857 local terms energy: -187.139784 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 7.725 (S_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: 176 Temperature: 1.221429 Total energy: -593.700962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358781 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.586 local terms energy: -164.798181 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 19.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -600.153262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.338710 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -159.242 Base-Backbone interact. energy: 1.102 local terms energy: -190.853389 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 14.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -593.769344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218855 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -150.522 Base-Backbone interact. energy: 0.016 local terms energy: -151.224263 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -821.731813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.731813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.410367 (E_RNA) where: Base-Base interactions energy: -589.181 where: short stacking energy: -237.118 Base-Backbone interact. energy: -2.130 local terms energy: -237.099762 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 6.679 (S_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: 177 Temperature: 0.964286 Total energy: -766.957863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.957863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.385292 (E_RNA) where: Base-Base interactions energy: -565.545 where: short stacking energy: -203.047 Base-Backbone interact. energy: -0.072 local terms energy: -203.768650 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -754.130623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.130623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.107071 (E_RNA) where: Base-Base interactions energy: -537.703 where: short stacking energy: -188.348 Base-Backbone interact. energy: -1.145 local terms energy: -220.258937 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 4.976 (S_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: 177 Temperature: 1.092857 Total energy: -708.425033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.425033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.542971 (E_RNA) where: Base-Base interactions energy: -515.411 where: short stacking energy: -176.766 Base-Backbone interact. energy: -1.686 local terms energy: -197.446607 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -647.038980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.038980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.693896 (E_RNA) where: Base-Base interactions energy: -477.661 where: short stacking energy: -170.669 Base-Backbone interact. energy: 1.695 local terms energy: -177.727712 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -589.841950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281589 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.290 local terms energy: -172.073064 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -595.128276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.584421 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -139.567 Base-Backbone interact. energy: -1.712 local terms energy: -160.554876 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -592.199094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740514 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -163.641 Base-Backbone interact. energy: 1.136 local terms energy: -164.636814 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -818.989249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.989249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.624422 (E_RNA) where: Base-Base interactions energy: -583.550 where: short stacking energy: -234.841 Base-Backbone interact. energy: -0.608 local terms energy: -241.466785 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: 6.635 (S_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: 178 Temperature: 0.964286 Total energy: -756.489275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.489275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.015619 (E_RNA) where: Base-Base interactions energy: -553.259 where: short stacking energy: -204.682 Base-Backbone interact. energy: 2.414 local terms energy: -207.170737 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -775.576598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.576598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.853050 (E_RNA) where: Base-Base interactions energy: -560.835 where: short stacking energy: -212.894 Base-Backbone interact. energy: -0.653 local terms energy: -218.364697 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 4.276 (S_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: 178 Temperature: 1.092857 Total energy: -722.234009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.234009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.771308 (E_RNA) where: Base-Base interactions energy: -522.772 where: short stacking energy: -182.315 Base-Backbone interact. energy: -2.491 local terms energy: -202.508003 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -687.615595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.615595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.820885 (E_RNA) where: Base-Base interactions energy: -507.201 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.141 local terms energy: -186.478482 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -633.587407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.587407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.320391 (E_RNA) where: Base-Base interactions energy: -461.841 where: short stacking energy: -172.367 Base-Backbone interact. energy: -2.038 local terms energy: -180.441244 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -597.876381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872689 (E_RNA) where: Base-Base interactions energy: -447.867 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.446 local terms energy: -156.560247 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 6.996 (S_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: 178 Temperature: 1.350000 Total energy: -582.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168194 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -149.975 Base-Backbone interact. energy: -1.900 local terms energy: -159.083058 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -801.020957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.020957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.455930 (E_RNA) where: Base-Base interactions energy: -569.762 where: short stacking energy: -214.298 Base-Backbone interact. energy: -0.291 local terms energy: -236.402832 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 5.435 (S_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: 179 Temperature: 0.964286 Total energy: -792.181571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.181571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.776305 (E_RNA) where: Base-Base interactions energy: -555.697 where: short stacking energy: -205.079 Base-Backbone interact. energy: -1.673 local terms energy: -237.406349 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -753.165424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.165424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.363448 (E_RNA) where: Base-Base interactions energy: -550.725 where: short stacking energy: -190.791 Base-Backbone interact. energy: -2.513 local terms energy: -201.125823 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -722.717515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.717515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.611024 (E_RNA) where: Base-Base interactions energy: -532.753 where: short stacking energy: -193.288 Base-Backbone interact. energy: -0.482 local terms energy: -195.376733 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -713.695662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.695662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.870045 (E_RNA) where: Base-Base interactions energy: -516.364 where: short stacking energy: -203.638 Base-Backbone interact. energy: 4.286 local terms energy: -208.792014 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -645.241087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.241087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.697454 (E_RNA) where: Base-Base interactions energy: -481.778 where: short stacking energy: -169.703 Base-Backbone interact. energy: -1.631 local terms energy: -171.288725 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 9.456 (S_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: 179 Temperature: 1.285714 Total energy: -596.115577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547153 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -161.031 Base-Backbone interact. energy: -2.265 local terms energy: -180.269336 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 13.432 (S_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: 179 Temperature: 1.350000 Total energy: -572.030670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.923399 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.080 local terms energy: -161.522969 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -808.262833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.262833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.734160 (E_RNA) where: Base-Base interactions energy: -572.113 where: short stacking energy: -220.388 Base-Backbone interact. energy: -0.431 local terms energy: -243.190060 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 7.471 (S_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: 180 Temperature: 0.964286 Total energy: -788.904216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.904216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.057601 (E_RNA) where: Base-Base interactions energy: -560.937 where: short stacking energy: -211.472 Base-Backbone interact. energy: -1.077 local terms energy: -231.044093 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -737.770241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.770241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.988305 (E_RNA) where: Base-Base interactions energy: -545.777 where: short stacking energy: -202.870 Base-Backbone interact. energy: 2.788 local terms energy: -195.999894 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -696.237588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.237588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.242371 (E_RNA) where: Base-Base interactions energy: -503.778 where: short stacking energy: -187.441 Base-Backbone interact. energy: -1.343 local terms energy: -199.121607 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -651.043377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.043377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.189558 (E_RNA) where: Base-Base interactions energy: -458.400 where: short stacking energy: -166.640 Base-Backbone interact. energy: -2.688 local terms energy: -202.102057 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 12.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -664.261829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.261829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.787396 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -170.970 Base-Backbone interact. energy: -1.025 local terms energy: -200.531742 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -599.529459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.456251 (E_RNA) where: Base-Base interactions energy: -453.403 where: short stacking energy: -170.903 Base-Backbone interact. energy: 3.537 local terms energy: -158.590331 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 8.927 (S_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: 180 Temperature: 1.350000 Total energy: -581.795544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578357 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -155.636 Base-Backbone interact. energy: 4.436 local terms energy: -170.673607 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -819.611294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.611294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.238045 (E_RNA) where: Base-Base interactions energy: -584.535 where: short stacking energy: -220.284 Base-Backbone interact. energy: -2.103 local terms energy: -239.599878 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -788.084391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.084391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.785669 (E_RNA) where: Base-Base interactions energy: -562.604 where: short stacking energy: -218.126 Base-Backbone interact. energy: 1.056 local terms energy: -233.237962 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -754.880796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.880796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.755114 (E_RNA) where: Base-Base interactions energy: -559.843 where: short stacking energy: -208.571 Base-Backbone interact. energy: -0.017 local terms energy: -195.895472 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -708.575357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.575357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.740269 (E_RNA) where: Base-Base interactions energy: -513.305 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.495 local terms energy: -199.940043 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 5.165 (S_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: 181 Temperature: 1.157143 Total energy: -618.047687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.998567 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -153.061 Base-Backbone interact. energy: 0.084 local terms energy: -196.281301 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 7.951 (S_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: 181 Temperature: 1.221429 Total energy: -672.206158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.206158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.010522 (E_RNA) where: Base-Base interactions energy: -487.697 where: short stacking energy: -187.676 Base-Backbone interact. energy: 2.323 local terms energy: -191.636162 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 4.804 (S_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: 181 Temperature: 1.285714 Total energy: -645.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.289593 (E_RNA) where: Base-Base interactions energy: -488.721 where: short stacking energy: -183.107 Base-Backbone interact. energy: 4.245 local terms energy: -171.813561 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 10.534 (S_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: 181 Temperature: 1.350000 Total energy: -555.564237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743689 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -146.128 Base-Backbone interact. energy: -1.328 local terms energy: -162.963588 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -811.006550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.006550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.931268 (E_RNA) where: Base-Base interactions energy: -576.664 where: short stacking energy: -220.828 Base-Backbone interact. energy: -0.083 local terms energy: -241.184414 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 6.925 (S_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: 182 Temperature: 0.964286 Total energy: -788.679608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.679608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.544716 (E_RNA) where: Base-Base interactions energy: -553.342 where: short stacking energy: -202.149 Base-Backbone interact. energy: -0.904 local terms energy: -239.298265 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -764.550496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.550496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.002098 (E_RNA) where: Base-Base interactions energy: -541.578 where: short stacking energy: -205.800 Base-Backbone interact. energy: 3.176 local terms energy: -226.600306 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -684.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.048632 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.233 local terms energy: -208.031626 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -673.563570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.563570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.599360 (E_RNA) where: Base-Base interactions energy: -466.194 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.803 local terms energy: -213.603105 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -610.523118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.523118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.340705 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -164.651 Base-Backbone interact. energy: 0.929 local terms energy: -194.938235 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -606.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.221862 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.351 local terms energy: -166.788281 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -568.279161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606865 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -143.171 Base-Backbone interact. energy: -3.845 local terms energy: -176.101471 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -806.629715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.629715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.683960 (E_RNA) where: Base-Base interactions energy: -567.738 where: short stacking energy: -212.664 Base-Backbone interact. energy: 0.850 local terms energy: -247.795784 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 8.054 (S_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: 183 Temperature: 0.964286 Total energy: -793.801996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.801996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.744208 (E_RNA) where: Base-Base interactions energy: -577.178 where: short stacking energy: -220.197 Base-Backbone interact. energy: 1.651 local terms energy: -224.217849 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -748.065319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.065319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.985982 (E_RNA) where: Base-Base interactions energy: -545.491 where: short stacking energy: -194.100 Base-Backbone interact. energy: 0.510 local terms energy: -204.004921 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.921 (S_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: 183 Temperature: 1.092857 Total energy: -690.416132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.416132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.364982 (E_RNA) where: Base-Base interactions energy: -500.399 where: short stacking energy: -180.265 Base-Backbone interact. energy: -0.721 local terms energy: -199.245824 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -711.941270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.941270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.910441 (E_RNA) where: Base-Base interactions energy: -510.181 where: short stacking energy: -189.204 Base-Backbone interact. energy: 0.127 local terms energy: -208.856794 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 6.969 (S_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: 1.221429 Total energy: -606.646721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.607383 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.923 local terms energy: -198.006738 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -615.788899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.788899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.172972 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.404 local terms energy: -175.368097 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -561.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614120 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -142.281 Base-Backbone interact. energy: -1.980 local terms energy: -180.712815 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -818.639101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.639101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.675765 (E_RNA) where: Base-Base interactions energy: -589.287 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.013 local terms energy: -236.376185 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -794.170154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.977841 (E_RNA) where: Base-Base interactions energy: -561.850 where: short stacking energy: -214.977 Base-Backbone interact. energy: -0.172 local terms energy: -239.955948 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -750.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.206052 (E_RNA) where: Base-Base interactions energy: -549.581 where: short stacking energy: -188.235 Base-Backbone interact. energy: -1.296 local terms energy: -200.328999 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -706.071925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.071925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.539967 (E_RNA) where: Base-Base interactions energy: -504.695 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.067 local terms energy: -206.778178 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -703.654567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.654567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.491402 (E_RNA) where: Base-Base interactions energy: -515.837 where: short stacking energy: -187.783 Base-Backbone interact. energy: -0.992 local terms energy: -190.662434 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 3.837 (S_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: 1.221429 Total energy: -601.459613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017673 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.950 local terms energy: -188.573077 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -580.155985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080671 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -132.228 Base-Backbone interact. energy: 0.883 local terms energy: -186.410659 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -613.069554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747735 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.424 local terms energy: -174.160039 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -819.540863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.540863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.602305 (E_RNA) where: Base-Base interactions energy: -583.126 where: short stacking energy: -226.789 Base-Backbone interact. energy: 1.933 local terms energy: -245.409031 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -781.114684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.114684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.395051 (E_RNA) where: Base-Base interactions energy: -553.283 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.194 local terms energy: -232.917803 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -746.671149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.671149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.660858 (E_RNA) where: Base-Base interactions energy: -535.662 where: short stacking energy: -192.378 Base-Backbone interact. energy: -1.059 local terms energy: -210.940236 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -707.701913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.701913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656819 (E_RNA) where: Base-Base interactions energy: -516.291 where: short stacking energy: -186.287 Base-Backbone interact. energy: -1.391 local terms energy: -194.975621 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -689.150406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.150406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.148795 (E_RNA) where: Base-Base interactions energy: -503.547 where: short stacking energy: -184.166 Base-Backbone interact. energy: 0.626 local terms energy: -192.227443 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 5.998 (S_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: 185 Temperature: 1.221429 Total energy: -627.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.530410 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -170.470 Base-Backbone interact. energy: -1.551 local terms energy: -192.429765 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -572.539000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444707 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -145.374 Base-Backbone interact. energy: 4.657 local terms energy: -174.364595 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -621.182157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.182157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.288102 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.876 local terms energy: -182.355162 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -833.835196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.835196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.899239 (E_RNA) where: Base-Base interactions energy: -597.264 where: short stacking energy: -229.862 Base-Backbone interact. energy: -0.041 local terms energy: -242.594663 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -791.557062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.557062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.188906 (E_RNA) where: Base-Base interactions energy: -562.461 where: short stacking energy: -215.847 Base-Backbone interact. energy: -2.714 local terms energy: -233.013931 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -732.988042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.988042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.131094 (E_RNA) where: Base-Base interactions energy: -523.712 where: short stacking energy: -194.488 Base-Backbone interact. energy: -1.351 local terms energy: -209.067495 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -728.083384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.083384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638942 (E_RNA) where: Base-Base interactions energy: -535.072 where: short stacking energy: -202.322 Base-Backbone interact. energy: -2.209 local terms energy: -196.357670 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -696.200686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.200686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.723090 (E_RNA) where: Base-Base interactions energy: -498.999 where: short stacking energy: -194.680 Base-Backbone interact. energy: -0.612 local terms energy: -204.112083 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 7.522 (S_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: 186 Temperature: 1.221429 Total energy: -591.842028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.842028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993936 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -151.153 Base-Backbone interact. energy: 0.632 local terms energy: -191.027458 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 15.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -625.045432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.045432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.261266 (E_RNA) where: Base-Base interactions energy: -469.021 where: short stacking energy: -167.600 Base-Backbone interact. energy: 4.555 local terms energy: -165.795084 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -510.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025980 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -130.132 Base-Backbone interact. energy: 3.917 local terms energy: -151.335090 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -829.374586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.374586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.210007 (E_RNA) where: Base-Base interactions energy: -595.433 where: short stacking energy: -232.417 Base-Backbone interact. energy: 2.301 local terms energy: -241.078625 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: 4.835 (S_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: 187 Temperature: 0.964286 Total energy: -779.173542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.173542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.275493 (E_RNA) where: Base-Base interactions energy: -556.945 where: short stacking energy: -200.354 Base-Backbone interact. energy: -2.359 local terms energy: -224.971103 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -736.287395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.287395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.507203 (E_RNA) where: Base-Base interactions energy: -543.547 where: short stacking energy: -211.021 Base-Backbone interact. energy: -1.921 local terms energy: -192.038721 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 1.220 (S_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: 187 Temperature: 1.092857 Total energy: -722.961354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.961354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.143730 (E_RNA) where: Base-Base interactions energy: -530.739 where: short stacking energy: -208.149 Base-Backbone interact. energy: -1.334 local terms energy: -196.071586 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -685.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.089870 (E_RNA) where: Base-Base interactions energy: -499.141 where: short stacking energy: -193.597 Base-Backbone interact. energy: 0.842 local terms energy: -195.790965 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 8.284 (S_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: 187 Temperature: 1.221429 Total energy: -630.347341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.347341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.275564 (E_RNA) where: Base-Base interactions energy: -463.133 where: short stacking energy: -164.808 Base-Backbone interact. energy: -2.271 local terms energy: -171.871587 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -572.001753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.878440 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -159.138 Base-Backbone interact. energy: -1.366 local terms energy: -159.504934 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -520.197466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854946 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.564 local terms energy: -161.942818 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -830.541361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.541361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.451946 (E_RNA) where: Base-Base interactions energy: -606.758 where: short stacking energy: -238.652 Base-Backbone interact. energy: 6.387 local terms energy: -237.080967 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 6.911 (S_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: 188 Temperature: 0.964286 Total energy: -806.946652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.946652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.676360 (E_RNA) where: Base-Base interactions energy: -572.348 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.536 local terms energy: -238.792348 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 4.730 (S_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: 188 Temperature: 1.028571 Total energy: -735.222366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.222366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.929889 (E_RNA) where: Base-Base interactions energy: -518.433 where: short stacking energy: -190.690 Base-Backbone interact. energy: 1.144 local terms energy: -223.640330 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -728.940771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.940771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.670568 (E_RNA) where: Base-Base interactions energy: -524.064 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.665 local terms energy: -204.942160 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -680.181025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.181025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.286801 (E_RNA) where: Base-Base interactions energy: -499.191 where: short stacking energy: -170.955 Base-Backbone interact. energy: 1.285 local terms energy: -188.380958 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -612.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.109172 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -165.540 Base-Backbone interact. energy: -2.707 local terms energy: -185.794964 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -550.702699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792797 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.229 local terms energy: -161.721794 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -514.656547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.656547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068158 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -135.108 Base-Backbone interact. energy: -1.692 local terms energy: -178.099744 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 31.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -840.731929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.731929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.884052 (E_RNA) where: Base-Base interactions energy: -607.665 where: short stacking energy: -237.011 Base-Backbone interact. energy: -3.157 local terms energy: -237.062361 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 7.152 (S_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: 189 Temperature: 0.964286 Total energy: -806.551207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.551207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.289713 (E_RNA) where: Base-Base interactions energy: -568.996 where: short stacking energy: -220.725 Base-Backbone interact. energy: 0.355 local terms energy: -245.648781 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: 7.739 (S_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: 1.028571 Total energy: -765.522125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.121345 (E_RNA) where: Base-Base interactions energy: -536.182 where: short stacking energy: -202.509 Base-Backbone interact. energy: -1.662 local terms energy: -233.277827 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -743.267154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.267154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.098297 (E_RNA) where: Base-Base interactions energy: -531.681 where: short stacking energy: -203.126 Base-Backbone interact. energy: -1.045 local terms energy: -211.372425 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -662.172064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.172064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.467150 (E_RNA) where: Base-Base interactions energy: -474.162 where: short stacking energy: -170.749 Base-Backbone interact. energy: -2.987 local terms energy: -193.317269 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -632.195249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.195249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.351479 (E_RNA) where: Base-Base interactions energy: -465.783 where: short stacking energy: -159.759 Base-Backbone interact. energy: 5.673 local terms energy: -182.241704 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -534.349532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785554 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.971 local terms energy: -168.080891 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 15.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -579.133096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661017 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.542 local terms energy: -170.827790 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -816.518035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.518035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.921153 (E_RNA) where: Base-Base interactions energy: -573.139 where: short stacking energy: -215.304 Base-Backbone interact. energy: -0.995 local terms energy: -250.787393 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -814.741706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.741706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.678279 (E_RNA) where: Base-Base interactions energy: -587.743 where: short stacking energy: -227.334 Base-Backbone interact. energy: 0.762 local terms energy: -234.696700 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 6.937 (S_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: 1.028571 Total energy: -744.310348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.310348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.241028 (E_RNA) where: Base-Base interactions energy: -534.224 where: short stacking energy: -197.533 Base-Backbone interact. energy: -2.797 local terms energy: -212.220120 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -734.053779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.604360 (E_RNA) where: Base-Base interactions energy: -506.265 where: short stacking energy: -186.141 Base-Backbone interact. energy: -1.675 local terms energy: -226.663887 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.551 (S_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: 1.157143 Total energy: -647.536757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.536757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.850069 (E_RNA) where: Base-Base interactions energy: -466.937 where: short stacking energy: -184.265 Base-Backbone interact. energy: 0.271 local terms energy: -186.184501 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 5.313 (S_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: 190 Temperature: 1.221429 Total energy: -645.680155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.760157 (E_RNA) where: Base-Base interactions energy: -466.959 where: short stacking energy: -166.146 Base-Backbone interact. energy: -1.862 local terms energy: -190.939560 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -574.372737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486830 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.637 local terms energy: -164.455922 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -537.285810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.285810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479259 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -149.916 Base-Backbone interact. energy: 1.627 local terms energy: -145.277170 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -821.487608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.487608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.881831 (E_RNA) where: Base-Base interactions energy: -581.121 where: short stacking energy: -216.130 Base-Backbone interact. energy: -3.665 local terms energy: -245.095760 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -831.825561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.825561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.444774 (E_RNA) where: Base-Base interactions energy: -599.501 where: short stacking energy: -228.356 Base-Backbone interact. energy: 0.890 local terms energy: -239.833673 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 6.619 (S_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: 191 Temperature: 1.028571 Total energy: -741.378046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.378046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.312553 (E_RNA) where: Base-Base interactions energy: -525.447 where: short stacking energy: -174.759 Base-Backbone interact. energy: -2.071 local terms energy: -218.795114 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -738.786768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.786768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.058927 (E_RNA) where: Base-Base interactions energy: -526.181 where: short stacking energy: -198.943 Base-Backbone interact. energy: -3.445 local terms energy: -209.433072 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -667.287973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.287973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.322808 (E_RNA) where: Base-Base interactions energy: -492.510 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.748 local terms energy: -179.064574 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -630.097930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.058046 (E_RNA) where: Base-Base interactions energy: -471.830 where: short stacking energy: -173.732 Base-Backbone interact. energy: 3.007 local terms energy: -167.235016 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -551.236825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.744879 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -150.820 Base-Backbone interact. energy: -2.473 local terms energy: -151.866956 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -531.816301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990253 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -141.586 Base-Backbone interact. energy: 0.052 local terms energy: -165.926985 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 14.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -840.750310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.750310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.250343 (E_RNA) where: Base-Base interactions energy: -609.416 where: short stacking energy: -236.659 Base-Backbone interact. energy: 1.128 local terms energy: -239.962793 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 7.500 (S_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: 192 Temperature: 0.964286 Total energy: -818.850358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.850358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.609459 (E_RNA) where: Base-Base interactions energy: -586.057 where: short stacking energy: -212.833 Base-Backbone interact. energy: -1.230 local terms energy: -240.322697 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 8.759 (S_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: 192 Temperature: 1.028571 Total energy: -735.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.143222 (E_RNA) where: Base-Base interactions energy: -539.886 where: short stacking energy: -182.133 Base-Backbone interact. energy: -2.393 local terms energy: -196.864066 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -723.275751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.275751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.568606 (E_RNA) where: Base-Base interactions energy: -518.767 where: short stacking energy: -182.673 Base-Backbone interact. energy: -2.790 local terms energy: -202.011381 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -641.040585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.040585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.448773 (E_RNA) where: Base-Base interactions energy: -462.717 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.319 local terms energy: -186.412410 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 8.408 (S_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: 192 Temperature: 1.221429 Total energy: -643.663743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.663743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.928163 (E_RNA) where: Base-Base interactions energy: -449.023 where: short stacking energy: -153.399 Base-Backbone interact. energy: 0.559 local terms energy: -201.463764 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -556.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384207 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -136.917 Base-Backbone interact. energy: -1.118 local terms energy: -160.425682 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -478.322961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.322961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.037464 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -126.030 Base-Backbone interact. energy: 1.408 local terms energy: -157.060771 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -835.135555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.135555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.204550 (E_RNA) where: Base-Base interactions energy: -609.891 where: short stacking energy: -223.136 Base-Backbone interact. energy: 0.795 local terms energy: -233.108338 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -812.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.870323 (E_RNA) where: Base-Base interactions energy: -572.309 where: short stacking energy: -223.212 Base-Backbone interact. energy: 2.908 local terms energy: -248.469544 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -778.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.757089 (E_RNA) where: Base-Base interactions energy: -565.891 where: short stacking energy: -200.807 Base-Backbone interact. energy: -2.075 local terms energy: -214.790839 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -718.006053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.006053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.601804 (E_RNA) where: Base-Base interactions energy: -519.621 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.539 local terms energy: -198.442043 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -632.125454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.125454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.382121 (E_RNA) where: Base-Base interactions energy: -456.060 where: short stacking energy: -167.160 Base-Backbone interact. energy: -3.209 local terms energy: -179.112345 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 6.257 (S_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: 193 Temperature: 1.221429 Total energy: -648.783339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.783339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.047756 (E_RNA) where: Base-Base interactions energy: -459.564 where: short stacking energy: -170.448 Base-Backbone interact. energy: -1.378 local terms energy: -194.105625 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 6.264 (S_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: 1.285714 Total energy: -555.077668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522787 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -149.452 Base-Backbone interact. energy: 2.311 local terms energy: -168.997579 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 15.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -541.844889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.342074 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -140.758 Base-Backbone interact. energy: -1.744 local terms energy: -157.495133 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -858.924203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.924203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.622906 (E_RNA) where: Base-Base interactions energy: -612.569 where: short stacking energy: -235.897 Base-Backbone interact. energy: -0.968 local terms energy: -252.086061 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -799.510926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.510926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.688121 (E_RNA) where: Base-Base interactions energy: -576.614 where: short stacking energy: -214.652 Base-Backbone interact. energy: -2.562 local terms energy: -223.511734 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -762.330429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.330429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.738191 (E_RNA) where: Base-Base interactions energy: -559.903 where: short stacking energy: -189.157 Base-Backbone interact. energy: -2.146 local terms energy: -203.688605 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -709.079745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.079745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.812448 (E_RNA) where: Base-Base interactions energy: -516.847 where: short stacking energy: -192.507 Base-Backbone interact. energy: -3.449 local terms energy: -189.516470 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -642.282438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.282438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.767947 (E_RNA) where: Base-Base interactions energy: -469.609 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.360 local terms energy: -177.799392 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -635.543641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.543641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.272718 (E_RNA) where: Base-Base interactions energy: -482.277 where: short stacking energy: -173.945 Base-Backbone interact. energy: -3.766 local terms energy: -155.229585 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -556.130712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459565 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -155.529 Base-Backbone interact. energy: -1.759 local terms energy: -178.116173 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 15.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -551.707847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937575 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -141.537 Base-Backbone interact. energy: 1.678 local terms energy: -178.318475 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 16.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -867.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.296822 (E_RNA) where: Base-Base interactions energy: -627.412 where: short stacking energy: -236.681 Base-Backbone interact. energy: -2.588 local terms energy: -244.296649 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: 7.144 (S_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: 0.964286 Total energy: -799.613736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.613736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.809040 (E_RNA) where: Base-Base interactions energy: -565.257 where: short stacking energy: -198.564 Base-Backbone interact. energy: -0.606 local terms energy: -236.945804 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -747.806880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.806880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.148651 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -192.071 Base-Backbone interact. energy: -1.657 local terms energy: -225.207567 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -692.959405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.959405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.359669 (E_RNA) where: Base-Base interactions energy: -490.082 where: short stacking energy: -178.932 Base-Backbone interact. energy: -2.764 local terms energy: -200.513562 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -666.728959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.728959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.322763 (E_RNA) where: Base-Base interactions energy: -479.835 where: short stacking energy: -176.535 Base-Backbone interact. energy: -1.083 local terms energy: -192.405454 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 6.594 (S_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: 195 Temperature: 1.221429 Total energy: -646.593584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.593584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.112919 (E_RNA) where: Base-Base interactions energy: -476.064 where: short stacking energy: -176.361 Base-Backbone interact. energy: -3.140 local terms energy: -171.908175 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 4.519 (S_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: 1.285714 Total energy: -549.540965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.540965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788688 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.770 local terms energy: -181.706336 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 18.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -540.283359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091085 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -143.552 Base-Backbone interact. energy: 0.987 local terms energy: -158.371805 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -809.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.829497 (E_RNA) where: Base-Base interactions energy: -565.167 where: short stacking energy: -198.182 Base-Backbone interact. energy: -1.299 local terms energy: -247.363551 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -833.357497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.357497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.672410 (E_RNA) where: Base-Base interactions energy: -597.098 where: short stacking energy: -237.051 Base-Backbone interact. energy: -0.329 local terms energy: -243.245661 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 7.315 (S_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: 196 Temperature: 1.028571 Total energy: -731.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.803544 (E_RNA) where: Base-Base interactions energy: -524.376 where: short stacking energy: -181.054 Base-Backbone interact. energy: -1.238 local terms energy: -210.190317 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -701.460747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.460747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.634398 (E_RNA) where: Base-Base interactions energy: -501.592 where: short stacking energy: -182.928 Base-Backbone interact. energy: -1.273 local terms energy: -199.769512 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -672.711906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.711906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.040382 (E_RNA) where: Base-Base interactions energy: -475.566 where: short stacking energy: -171.123 Base-Backbone interact. energy: -1.619 local terms energy: -202.856202 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -680.276350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.276350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.311485 (E_RNA) where: Base-Base interactions energy: -481.619 where: short stacking energy: -179.812 Base-Backbone interact. energy: -1.281 local terms energy: -205.412134 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -563.573541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524474 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -151.680 Base-Backbone interact. energy: 0.107 local terms energy: -157.668052 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -548.209011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.540062 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -141.546 Base-Backbone interact. energy: 2.122 local terms energy: -180.495242 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -804.939239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.624218 (E_RNA) where: Base-Base interactions energy: -580.423 where: short stacking energy: -214.446 Base-Backbone interact. energy: -1.122 local terms energy: -227.079072 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -818.895079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.895079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.570369 (E_RNA) where: Base-Base interactions energy: -584.821 where: short stacking energy: -241.266 Base-Backbone interact. energy: 4.377 local terms energy: -246.125530 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -748.651678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.651678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.595022 (E_RNA) where: Base-Base interactions energy: -536.804 where: short stacking energy: -199.461 Base-Backbone interact. energy: -1.495 local terms energy: -215.295333 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -700.560911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.560911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.666524 (E_RNA) where: Base-Base interactions energy: -491.013 where: short stacking energy: -180.717 Base-Backbone interact. energy: -0.497 local terms energy: -210.156219 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -679.749845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.749845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.363352 (E_RNA) where: Base-Base interactions energy: -479.321 where: short stacking energy: -179.621 Base-Backbone interact. energy: -2.345 local terms energy: -203.696972 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 5.614 (S_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: 197 Temperature: 1.221429 Total energy: -657.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.647004 (E_RNA) where: Base-Base interactions energy: -480.029 where: short stacking energy: -186.602 Base-Backbone interact. energy: 0.303 local terms energy: -183.920358 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 6.240 (S_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: 197 Temperature: 1.285714 Total energy: -553.987791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726517 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -157.933 Base-Backbone interact. energy: 2.238 local terms energy: -148.218207 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -521.669333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.105895 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -130.897 Base-Backbone interact. energy: -1.993 local terms energy: -168.448098 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 13.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -810.475530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.475530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.796919 (E_RNA) where: Base-Base interactions energy: -582.708 where: short stacking energy: -212.106 Base-Backbone interact. energy: -0.476 local terms energy: -233.613227 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 6.321 (S_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: 198 Temperature: 0.964286 Total energy: -781.072351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.072351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.756948 (E_RNA) where: Base-Base interactions energy: -552.222 where: short stacking energy: -204.888 Base-Backbone interact. energy: 1.020 local terms energy: -235.554118 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -64.806 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -771.288082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.288082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.142271 (E_RNA) where: Base-Base interactions energy: -537.914 where: short stacking energy: -198.994 Base-Backbone interact. energy: -2.908 local terms energy: -236.320082 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -720.727842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.727842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.799639 (E_RNA) where: Base-Base interactions energy: -507.081 where: short stacking energy: -195.638 Base-Backbone interact. energy: -2.697 local terms energy: -212.021400 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -658.711861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.711861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.801405 (E_RNA) where: Base-Base interactions energy: -483.142 where: short stacking energy: -179.939 Base-Backbone interact. energy: -1.585 local terms energy: -179.074322 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 5.090 (S_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: 198 Temperature: 1.221429 Total energy: -680.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.156818 (E_RNA) where: Base-Base interactions energy: -485.167 where: short stacking energy: -186.853 Base-Backbone interact. energy: -2.204 local terms energy: -199.785154 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -564.528807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124172 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -135.388 Base-Backbone interact. energy: 2.681 local terms energy: -195.005528 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 10.595 (S_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: 198 Temperature: 1.350000 Total energy: -562.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917157 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -135.771 Base-Backbone interact. energy: 0.652 local terms energy: -167.952522 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -819.224986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.224986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.071031 (E_RNA) where: Base-Base interactions energy: -586.430 where: short stacking energy: -226.486 Base-Backbone interact. energy: -0.281 local terms energy: -239.360084 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 6.846 (S_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: 199 Temperature: 0.964286 Total energy: -791.935801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.935801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.548293 (E_RNA) where: Base-Base interactions energy: -559.116 where: short stacking energy: -199.271 Base-Backbone interact. energy: 1.731 local terms energy: -238.163291 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -780.392073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.392073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.950037 (E_RNA) where: Base-Base interactions energy: -560.907 where: short stacking energy: -208.794 Base-Backbone interact. energy: -1.156 local terms energy: -222.886591 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -733.892060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.892060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.521091 (E_RNA) where: Base-Base interactions energy: -516.947 where: short stacking energy: -189.685 Base-Backbone interact. energy: -1.775 local terms energy: -215.799079 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -685.310127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.310127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.903562 (E_RNA) where: Base-Base interactions energy: -485.122 where: short stacking energy: -176.209 Base-Backbone interact. energy: -2.365 local terms energy: -204.416119 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -590.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827564 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -166.343 Base-Backbone interact. energy: 0.801 local terms energy: -187.337205 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -645.574617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.574617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.364259 (E_RNA) where: Base-Base interactions energy: -459.891 where: short stacking energy: -170.192 Base-Backbone interact. energy: -3.060 local terms energy: -188.413429 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -563.176069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382742 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -146.684 Base-Backbone interact. energy: 0.631 local terms energy: -180.220899 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -827.665726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.665726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.003174 (E_RNA) where: Base-Base interactions energy: -604.471 where: short stacking energy: -239.450 Base-Backbone interact. energy: -1.800 local terms energy: -227.731260 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 6.337 (S_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: 200 Temperature: 0.964286 Total energy: -797.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.537103 (E_RNA) where: Base-Base interactions energy: -573.941 where: short stacking energy: -218.389 Base-Backbone interact. energy: -2.509 local terms energy: -226.087712 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -775.226038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.226038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.039239 (E_RNA) where: Base-Base interactions energy: -544.035 where: short stacking energy: -204.319 Base-Backbone interact. energy: -1.147 local terms energy: -235.856918 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -712.129297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.129297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.105747 (E_RNA) where: Base-Base interactions energy: -498.412 where: short stacking energy: -175.970 Base-Backbone interact. energy: 1.406 local terms energy: -216.099394 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -666.237599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.237599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.275628 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -172.321 Base-Backbone interact. energy: -3.615 local terms energy: -191.795517 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -607.113686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.059688 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -155.122 Base-Backbone interact. energy: -3.216 local terms energy: -194.916959 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 11.946 (S_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: 200 Temperature: 1.285714 Total energy: -605.460636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091444 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.993 local terms energy: -172.705930 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 4.631 (S_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: 1.350000 Total energy: -549.495593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377833 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.335 local terms energy: -169.281308 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 13.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -830.560588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.560588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.905738 (E_RNA) where: Base-Base interactions energy: -578.715 where: short stacking energy: -217.414 Base-Backbone interact. energy: -2.008 local terms energy: -257.182988 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -779.098208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.098208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.247102 (E_RNA) where: Base-Base interactions energy: -543.133 where: short stacking energy: -196.265 Base-Backbone interact. energy: -3.112 local terms energy: -237.002373 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -761.382827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.382827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.774533 (E_RNA) where: Base-Base interactions energy: -525.657 where: short stacking energy: -209.771 Base-Backbone interact. energy: 0.188 local terms energy: -242.305721 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -715.158708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.921092 (E_RNA) where: Base-Base interactions energy: -516.062 where: short stacking energy: -182.615 Base-Backbone interact. energy: -0.145 local terms energy: -199.714231 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -676.491176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.491176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.959922 (E_RNA) where: Base-Base interactions energy: -466.839 where: short stacking energy: -164.490 Base-Backbone interact. energy: -2.801 local terms energy: -212.320110 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -618.841660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.841660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.387387 (E_RNA) where: Base-Base interactions energy: -450.661 where: short stacking energy: -156.108 Base-Backbone interact. energy: 3.769 local terms energy: -178.494773 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -566.929842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992027 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -150.059 Base-Backbone interact. energy: -2.908 local terms energy: -159.102814 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -526.016135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424139 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -115.722 Base-Backbone interact. energy: 1.001 local terms energy: -166.108477 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -816.275970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.275970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.198981 (E_RNA) where: Base-Base interactions energy: -589.011 where: short stacking energy: -238.414 Base-Backbone interact. energy: 1.437 local terms energy: -235.624675 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 6.923 (S_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: 202 Temperature: 0.964286 Total energy: -758.730392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.730392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.271273 (E_RNA) where: Base-Base interactions energy: -544.151 where: short stacking energy: -199.712 Base-Backbone interact. energy: -0.651 local terms energy: -219.469708 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -740.367917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.367917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.134651 (E_RNA) where: Base-Base interactions energy: -535.779 where: short stacking energy: -185.186 Base-Backbone interact. energy: 0.929 local terms energy: -206.285083 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -746.569918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.569918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.833849 (E_RNA) where: Base-Base interactions energy: -527.030 where: short stacking energy: -204.323 Base-Backbone interact. energy: -1.451 local terms energy: -226.353177 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 8.264 (S_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: 202 Temperature: 1.157143 Total energy: -633.937674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.937674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.362176 (E_RNA) where: Base-Base interactions energy: -459.483 where: short stacking energy: -160.335 Base-Backbone interact. energy: 0.131 local terms energy: -180.010050 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 5.425 (S_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: 202 Temperature: 1.221429 Total energy: -639.836813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.836813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.284553 (E_RNA) where: Base-Base interactions energy: -464.550 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.160 local terms energy: -182.574322 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 7.448 (S_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: 202 Temperature: 1.285714 Total energy: -572.342158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483125 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -155.881 Base-Backbone interact. energy: -1.389 local terms energy: -168.656739 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 10.141 (S_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: 202 Temperature: 1.350000 Total energy: -517.635140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.635140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327136 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -126.999 Base-Backbone interact. energy: -1.431 local terms energy: -164.636404 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 19.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -829.240828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.240828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.055037 (E_RNA) where: Base-Base interactions energy: -586.785 where: short stacking energy: -240.015 Base-Backbone interact. energy: -0.293 local terms energy: -248.977246 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -61.742 Dist. restrs. and SS energy: 6.814 (S_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: 203 Temperature: 0.964286 Total energy: -769.213692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.213692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.155499 (E_RNA) where: Base-Base interactions energy: -556.812 where: short stacking energy: -199.619 Base-Backbone interact. energy: -2.134 local terms energy: -211.209650 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -743.905625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.905625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.852165 (E_RNA) where: Base-Base interactions energy: -529.780 where: short stacking energy: -198.109 Base-Backbone interact. energy: -1.426 local terms energy: -221.645648 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -764.390641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.390641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.500705 (E_RNA) where: Base-Base interactions energy: -542.727 where: short stacking energy: -208.441 Base-Backbone interact. energy: -2.343 local terms energy: -225.430647 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -657.531853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.531853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.134631 (E_RNA) where: Base-Base interactions energy: -466.846 where: short stacking energy: -174.523 Base-Backbone interact. energy: -3.198 local terms energy: -194.090373 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -653.684489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.684489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.208197 (E_RNA) where: Base-Base interactions energy: -475.469 where: short stacking energy: -166.628 Base-Backbone interact. energy: 0.780 local terms energy: -189.519119 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 10.524 (S_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: 203 Temperature: 1.285714 Total energy: -586.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126390 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.912 local terms energy: -172.076101 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -493.810163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440543 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -134.898 Base-Backbone interact. energy: 0.189 local terms energy: -154.226340 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 25.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -830.664862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.664862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.694258 (E_RNA) where: Base-Base interactions energy: -603.934 where: short stacking energy: -231.332 Base-Backbone interact. energy: -1.198 local terms energy: -232.563021 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -760.566908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.566908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.175725 (E_RNA) where: Base-Base interactions energy: -536.268 where: short stacking energy: -194.047 Base-Backbone interact. energy: -1.773 local terms energy: -223.133891 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -756.239327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.239327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.805595 (E_RNA) where: Base-Base interactions energy: -530.266 where: short stacking energy: -193.308 Base-Backbone interact. energy: 0.197 local terms energy: -229.737355 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -751.618366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.618366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.967430 (E_RNA) where: Base-Base interactions energy: -541.573 where: short stacking energy: -200.748 Base-Backbone interact. energy: 0.914 local terms energy: -215.307795 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: 4.349 (S_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: 204 Temperature: 1.157143 Total energy: -673.971198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.971198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560801 (E_RNA) where: Base-Base interactions energy: -473.446 where: short stacking energy: -164.766 Base-Backbone interact. energy: -1.544 local terms energy: -207.570810 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -680.278462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.278462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.625831 (E_RNA) where: Base-Base interactions energy: -505.985 where: short stacking energy: -187.109 Base-Backbone interact. energy: 1.736 local terms energy: -181.376804 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 5.347 (S_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: 204 Temperature: 1.285714 Total energy: -598.714055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777075 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -155.714 Base-Backbone interact. energy: -1.444 local terms energy: -194.961363 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 11.063 (S_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: 204 Temperature: 1.350000 Total energy: -505.071847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.071847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363743 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -143.857 Base-Backbone interact. energy: 2.639 local terms energy: -158.879730 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 19.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -833.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.049645 (E_RNA) where: Base-Base interactions energy: -594.049 where: short stacking energy: -239.361 Base-Backbone interact. energy: 0.209 local terms energy: -247.209686 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 7.899 (S_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: 205 Temperature: 0.964286 Total energy: -760.799105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.799105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.651328 (E_RNA) where: Base-Base interactions energy: -554.398 where: short stacking energy: -205.468 Base-Backbone interact. energy: -1.377 local terms energy: -210.876119 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -763.188137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.188137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.277029 (E_RNA) where: Base-Base interactions energy: -546.567 where: short stacking energy: -204.457 Base-Backbone interact. energy: -0.950 local terms energy: -216.760460 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -764.674423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.674423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.345897 (E_RNA) where: Base-Base interactions energy: -546.523 where: short stacking energy: -199.281 Base-Backbone interact. energy: -1.668 local terms energy: -223.155042 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 6.671 (S_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: 205 Temperature: 1.157143 Total energy: -654.615112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.615112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.852057 (E_RNA) where: Base-Base interactions energy: -465.248 where: short stacking energy: -167.006 Base-Backbone interact. energy: 7.057 local terms energy: -200.661302 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 4.237 (S_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: 205 Temperature: 1.221429 Total energy: -685.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.905330 (E_RNA) where: Base-Base interactions energy: -491.063 where: short stacking energy: -182.516 Base-Backbone interact. energy: -0.302 local terms energy: -200.541288 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 6.182 (S_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: 205 Temperature: 1.285714 Total energy: -612.841290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.841290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.495232 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.514 local terms energy: -180.644420 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 7.654 (S_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: 205 Temperature: 1.350000 Total energy: -521.248690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.248690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863638 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -132.323 Base-Backbone interact. energy: -2.404 local terms energy: -172.850949 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 14.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -824.743068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.743068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.507854 (E_RNA) where: Base-Base interactions energy: -590.508 where: short stacking energy: -229.795 Base-Backbone interact. energy: 1.265 local terms energy: -243.264880 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -754.275083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.275083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.882327 (E_RNA) where: Base-Base interactions energy: -543.516 where: short stacking energy: -193.305 Base-Backbone interact. energy: -1.428 local terms energy: -213.937701 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -761.045836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.045836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.379047 (E_RNA) where: Base-Base interactions energy: -524.946 where: short stacking energy: -189.773 Base-Backbone interact. energy: -1.166 local terms energy: -237.266922 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -740.631551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.631551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.652020 (E_RNA) where: Base-Base interactions energy: -530.486 where: short stacking energy: -191.001 Base-Backbone interact. energy: 3.315 local terms energy: -214.480948 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -677.923062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.923062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.922326 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -169.154 Base-Backbone interact. energy: 2.832 local terms energy: -182.559267 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -640.139398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.139398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933942 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -158.142 Base-Backbone interact. energy: -2.465 local terms energy: -204.191775 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -636.674245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.674245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770886 (E_RNA) where: Base-Base interactions energy: -461.920 where: short stacking energy: -163.442 Base-Backbone interact. energy: -1.860 local terms energy: -180.991064 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -501.262140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.262140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836354 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -134.183 Base-Backbone interact. energy: 4.330 local terms energy: -151.728304 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 19.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -814.078552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.078552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.780722 (E_RNA) where: Base-Base interactions energy: -575.319 where: short stacking energy: -234.351 Base-Backbone interact. energy: 0.098 local terms energy: -246.559736 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: 7.702 (S_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: 207 Temperature: 0.964286 Total energy: -811.149260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.149260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.302566 (E_RNA) where: Base-Base interactions energy: -577.722 where: short stacking energy: -212.634 Base-Backbone interact. energy: -0.913 local terms energy: -235.667379 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 3.153 (S_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: 1.028571 Total energy: -746.977883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.977883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.272205 (E_RNA) where: Base-Base interactions energy: -540.107 where: short stacking energy: -188.044 Base-Backbone interact. energy: -0.761 local terms energy: -212.404526 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -747.442854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.442854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.926316 (E_RNA) where: Base-Base interactions energy: -531.908 where: short stacking energy: -194.286 Base-Backbone interact. energy: 2.148 local terms energy: -218.165840 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -684.386696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.386696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.733858 (E_RNA) where: Base-Base interactions energy: -488.083 where: short stacking energy: -182.104 Base-Backbone interact. energy: -2.396 local terms energy: -197.254780 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 3.347 (S_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: 207 Temperature: 1.221429 Total energy: -641.138037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.138037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481913 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -170.263 Base-Backbone interact. energy: -1.392 local terms energy: -184.130560 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 8.344 (S_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: 207 Temperature: 1.285714 Total energy: -612.478235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.671702 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -163.364 Base-Backbone interact. energy: -1.697 local terms energy: -169.058714 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -515.730857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.730857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901890 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -133.136 Base-Backbone interact. energy: 6.361 local terms energy: -152.368029 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -811.247540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.247540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.935930 (E_RNA) where: Base-Base interactions energy: -581.991 where: short stacking energy: -233.750 Base-Backbone interact. energy: -1.471 local terms energy: -235.473599 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -62.175 Dist. restrs. and SS energy: 7.688 (S_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: 208 Temperature: 0.964286 Total energy: -797.472612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.472612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.560193 (E_RNA) where: Base-Base interactions energy: -576.630 where: short stacking energy: -208.395 Base-Backbone interact. energy: 0.063 local terms energy: -222.992984 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -779.723679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.723679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.456081 (E_RNA) where: Base-Base interactions energy: -563.875 where: short stacking energy: -207.023 Base-Backbone interact. energy: -1.350 local terms energy: -215.230839 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -730.339868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.339868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.618773 (E_RNA) where: Base-Base interactions energy: -521.749 where: short stacking energy: -192.693 Base-Backbone interact. energy: -1.806 local terms energy: -212.063670 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 5.279 (S_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: 208 Temperature: 1.157143 Total energy: -631.496251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.496251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.851555 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -172.939 Base-Backbone interact. energy: -1.076 local terms energy: -200.524369 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 11.355 (S_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: 208 Temperature: 1.221429 Total energy: -693.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.414302 (E_RNA) where: Base-Base interactions energy: -495.113 where: short stacking energy: -188.636 Base-Backbone interact. energy: -0.557 local terms energy: -200.744879 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 2.778 (S_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: 208 Temperature: 1.285714 Total energy: -611.864066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.969744 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -144.687 Base-Backbone interact. energy: -2.004 local terms energy: -173.042415 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -509.325977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.325977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544697 (E_RNA) where: Base-Base interactions energy: -355.143 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.866 local terms energy: -168.534825 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -827.373301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.373301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.162344 (E_RNA) where: Base-Base interactions energy: -606.965 where: short stacking energy: -227.710 Base-Backbone interact. energy: -1.815 local terms energy: -226.383085 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -791.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.958948 (E_RNA) where: Base-Base interactions energy: -576.352 where: short stacking energy: -222.678 Base-Backbone interact. energy: -0.682 local terms energy: -215.924591 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -754.036902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.036902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.524879 (E_RNA) where: Base-Base interactions energy: -536.126 where: short stacking energy: -195.001 Base-Backbone interact. energy: -1.516 local terms energy: -220.882621 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -748.717006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.717006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.256015 (E_RNA) where: Base-Base interactions energy: -526.851 where: short stacking energy: -197.499 Base-Backbone interact. energy: -2.110 local terms energy: -227.294702 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 7.539 (S_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: 209 Temperature: 1.157143 Total energy: -629.465127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.465127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.785064 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -167.739 Base-Backbone interact. energy: -3.224 local terms energy: -192.025869 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 7.320 (S_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: 209 Temperature: 1.221429 Total energy: -619.270409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.270409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.329303 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -168.150 Base-Backbone interact. energy: -1.837 local terms energy: -173.401961 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -663.738107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.738107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.725294 (E_RNA) where: Base-Base interactions energy: -479.839 where: short stacking energy: -186.014 Base-Backbone interact. energy: -1.619 local terms energy: -189.267276 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 6.987 (S_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: 209 Temperature: 1.350000 Total energy: -502.996081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.996081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.431883 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.601 local terms energy: -161.410530 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 13.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -838.193014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.193014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.940224 (E_RNA) where: Base-Base interactions energy: -602.662 where: short stacking energy: -229.891 Base-Backbone interact. energy: -0.528 local terms energy: -241.749599 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 6.747 (S_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: 210 Temperature: 0.964286 Total energy: -798.782215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.782215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.542796 (E_RNA) where: Base-Base interactions energy: -561.905 where: short stacking energy: -197.287 Base-Backbone interact. energy: 0.285 local terms energy: -237.923067 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -776.817405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.817405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.855362 (E_RNA) where: Base-Base interactions energy: -562.968 where: short stacking energy: -209.049 Base-Backbone interact. energy: 6.808 local terms energy: -224.694745 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -58.039 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -733.010349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.010349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.495503 (E_RNA) where: Base-Base interactions energy: -525.813 where: short stacking energy: -173.800 Base-Backbone interact. energy: -1.817 local terms energy: -208.865839 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -655.214340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.214340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.622831 (E_RNA) where: Base-Base interactions energy: -455.922 where: short stacking energy: -179.671 Base-Backbone interact. energy: -1.005 local terms energy: -209.695594 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -638.746578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.746578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.735349 (E_RNA) where: Base-Base interactions energy: -456.014 where: short stacking energy: -178.614 Base-Backbone interact. energy: -2.905 local terms energy: -186.815674 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -604.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.233210 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -167.252 Base-Backbone interact. energy: -1.957 local terms energy: -160.488409 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -494.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.719125 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.337 local terms energy: -144.609824 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -834.556716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.556716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.959521 (E_RNA) where: Base-Base interactions energy: -600.638 where: short stacking energy: -227.587 Base-Backbone interact. energy: -0.428 local terms energy: -240.893182 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 7.403 (S_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: 211 Temperature: 0.964286 Total energy: -782.891268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.891268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.713239 (E_RNA) where: Base-Base interactions energy: -557.429 where: short stacking energy: -217.992 Base-Backbone interact. energy: -1.547 local terms energy: -228.737808 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -787.528327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.528327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.098665 (E_RNA) where: Base-Base interactions energy: -542.613 where: short stacking energy: -212.784 Base-Backbone interact. energy: -1.816 local terms energy: -243.669696 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -723.025059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.356523 (E_RNA) where: Base-Base interactions energy: -523.352 where: short stacking energy: -197.484 Base-Backbone interact. energy: -1.723 local terms energy: -205.280875 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 7.331 (S_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: 211 Temperature: 1.157143 Total energy: -645.189378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.189378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.377279 (E_RNA) where: Base-Base interactions energy: -464.175 where: short stacking energy: -166.984 Base-Backbone interact. energy: 1.979 local terms energy: -193.181402 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 10.188 (S_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: 211 Temperature: 1.221429 Total energy: -644.263206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.263206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.725773 (E_RNA) where: Base-Base interactions energy: -460.973 where: short stacking energy: -169.522 Base-Backbone interact. energy: -3.136 local terms energy: -186.617029 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -599.322224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038335 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.746 local terms energy: -199.033509 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -509.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148803 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.429 local terms energy: -146.333988 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -848.695234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.695234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.809314 (E_RNA) where: Base-Base interactions energy: -601.651 where: short stacking energy: -231.012 Base-Backbone interact. energy: 0.253 local terms energy: -255.411174 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 8.114 (S_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: 212 Temperature: 0.964286 Total energy: -790.091573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.091573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.037095 (E_RNA) where: Base-Base interactions energy: -564.201 where: short stacking energy: -210.271 Base-Backbone interact. energy: -0.221 local terms energy: -231.614758 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -776.804190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.804190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.888055 (E_RNA) where: Base-Base interactions energy: -555.953 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.719 local terms energy: -221.216667 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -704.903111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.903111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.686649 (E_RNA) where: Base-Base interactions energy: -499.801 where: short stacking energy: -176.752 Base-Backbone interact. energy: -2.092 local terms energy: -207.793819 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -680.465390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.465390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.880359 (E_RNA) where: Base-Base interactions energy: -479.160 where: short stacking energy: -176.723 Base-Backbone interact. energy: -1.148 local terms energy: -213.573053 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 13.415 (S_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: 212 Temperature: 1.221429 Total energy: -673.654012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.654012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.093145 (E_RNA) where: Base-Base interactions energy: -493.080 where: short stacking energy: -180.932 Base-Backbone interact. energy: 0.649 local terms energy: -183.661949 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 2.439 (S_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: 212 Temperature: 1.285714 Total energy: -623.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.931203 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.541 local terms energy: -181.179941 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -460.272512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.784188 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.548 local terms energy: -137.718712 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -818.560202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.560202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.991037 (E_RNA) where: Base-Base interactions energy: -574.065 where: short stacking energy: -221.187 Base-Backbone interact. energy: 1.556 local terms energy: -254.482090 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 8.431 (S_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: 213 Temperature: 0.964286 Total energy: -824.283422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.283422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.727582 (E_RNA) where: Base-Base interactions energy: -584.697 where: short stacking energy: -216.043 Base-Backbone interact. energy: 2.962 local terms energy: -243.991813 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -58.353 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -774.435163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.435163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.959694 (E_RNA) where: Base-Base interactions energy: -563.888 where: short stacking energy: -213.395 Base-Backbone interact. energy: -0.844 local terms energy: -210.227204 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -748.281077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.281077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.090247 (E_RNA) where: Base-Base interactions energy: -534.142 where: short stacking energy: -206.391 Base-Backbone interact. energy: -1.804 local terms energy: -219.144266 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 6.809 (S_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: 213 Temperature: 1.157143 Total energy: -653.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.591813 (E_RNA) where: Base-Base interactions energy: -450.812 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.014 local terms energy: -214.765786 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 12.221 (S_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: 213 Temperature: 1.221429 Total energy: -663.480409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.480409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.813107 (E_RNA) where: Base-Base interactions energy: -492.530 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.130 local terms energy: -176.153686 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 5.333 (S_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: 213 Temperature: 1.285714 Total energy: -621.187673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.187673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.679273 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -166.397 Base-Backbone interact. energy: -2.420 local terms energy: -189.116519 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 7.492 (S_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: 213 Temperature: 1.350000 Total energy: -493.410898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.410898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.752986 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -133.934 Base-Backbone interact. energy: 0.670 local terms energy: -168.608301 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 19.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -809.786051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.786051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.220883 (E_RNA) where: Base-Base interactions energy: -581.898 where: short stacking energy: -228.509 Base-Backbone interact. energy: 1.280 local terms energy: -236.602776 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 7.435 (S_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: 214 Temperature: 0.964286 Total energy: -799.006727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.006727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.728575 (E_RNA) where: Base-Base interactions energy: -567.970 where: short stacking energy: -201.333 Base-Backbone interact. energy: -2.340 local terms energy: -233.418372 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -776.373547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.373547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.211315 (E_RNA) where: Base-Base interactions energy: -543.362 where: short stacking energy: -199.271 Base-Backbone interact. energy: -1.665 local terms energy: -232.183834 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -721.942150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.942150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.037759 (E_RNA) where: Base-Base interactions energy: -513.559 where: short stacking energy: -191.966 Base-Backbone interact. energy: -0.000 local terms energy: -212.478194 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -662.296424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.296424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.364364 (E_RNA) where: Base-Base interactions energy: -468.032 where: short stacking energy: -158.464 Base-Backbone interact. energy: -1.332 local terms energy: -197.000293 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 4.068 (S_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: 214 Temperature: 1.221429 Total energy: -634.225062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.225062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.532681 (E_RNA) where: Base-Base interactions energy: -462.940 where: short stacking energy: -173.852 Base-Backbone interact. energy: 4.014 local terms energy: -183.607208 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -602.028499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.990201 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -155.217 Base-Backbone interact. energy: -2.868 local terms energy: -179.197235 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -503.999131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.999131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729051 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -134.020 Base-Backbone interact. energy: 0.243 local terms energy: -152.437177 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 16.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -831.205407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.205407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.439807 (E_RNA) where: Base-Base interactions energy: -592.396 where: short stacking energy: -233.137 Base-Backbone interact. energy: -0.747 local terms energy: -247.296179 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -791.203006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.697927 (E_RNA) where: Base-Base interactions energy: -571.389 where: short stacking energy: -222.394 Base-Backbone interact. energy: 0.813 local terms energy: -227.121827 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -753.697718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.697718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.558824 (E_RNA) where: Base-Base interactions energy: -525.436 where: short stacking energy: -184.108 Base-Backbone interact. energy: -1.466 local terms energy: -227.656351 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -728.748192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.748192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.682295 (E_RNA) where: Base-Base interactions energy: -513.785 where: short stacking energy: -195.502 Base-Backbone interact. energy: 0.595 local terms energy: -220.492372 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -663.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.244342 (E_RNA) where: Base-Base interactions energy: -458.929 where: short stacking energy: -167.223 Base-Backbone interact. energy: -1.587 local terms energy: -207.727731 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -646.285552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.285552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.794720 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -174.871 Base-Backbone interact. energy: -1.201 local terms energy: -179.560088 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 7.509 (S_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: 215 Temperature: 1.285714 Total energy: -618.643772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.643772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.444707 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -169.296 Base-Backbone interact. energy: 4.316 local terms energy: -184.500329 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 9.801 (S_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: 215 Temperature: 1.350000 Total energy: -503.711629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.711629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.383392 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.581 local terms energy: -146.969119 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -807.732252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.732252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.358828 (E_RNA) where: Base-Base interactions energy: -582.078 where: short stacking energy: -216.633 Base-Backbone interact. energy: -0.830 local terms energy: -233.451270 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -777.629300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.629300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.048636 (E_RNA) where: Base-Base interactions energy: -568.235 where: short stacking energy: -212.983 Base-Backbone interact. energy: -1.360 local terms energy: -214.453830 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -744.348831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.348831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.322910 (E_RNA) where: Base-Base interactions energy: -563.564 where: short stacking energy: -219.870 Base-Backbone interact. energy: -2.440 local terms energy: -185.318850 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -737.982778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.982778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.875066 (E_RNA) where: Base-Base interactions energy: -508.307 where: short stacking energy: -192.711 Base-Backbone interact. energy: -2.251 local terms energy: -228.317149 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -630.451935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.451935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.286681 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.805 local terms energy: -199.426217 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -626.077764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.077764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.512975 (E_RNA) where: Base-Base interactions energy: -449.557 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.592 local terms energy: -185.364089 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -607.023904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.735262 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.839 local terms energy: -183.123044 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -505.713422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.713422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704036 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -135.643 Base-Backbone interact. energy: -1.982 local terms energy: -160.207012 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -810.532420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.532420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.337052 (E_RNA) where: Base-Base interactions energy: -591.355 where: short stacking energy: -211.411 Base-Backbone interact. energy: -1.948 local terms energy: -225.034358 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 7.805 (S_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: 217 Temperature: 0.964286 Total energy: -782.359637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.359637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.228824 (E_RNA) where: Base-Base interactions energy: -554.923 where: short stacking energy: -195.800 Base-Backbone interact. energy: 0.384 local terms energy: -231.689845 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 3.869 (S_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: 217 Temperature: 1.028571 Total energy: -738.346930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.346930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.442858 (E_RNA) where: Base-Base interactions energy: -533.067 where: short stacking energy: -197.727 Base-Backbone interact. energy: -1.617 local terms energy: -211.758996 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -749.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.917350 (E_RNA) where: Base-Base interactions energy: -527.590 where: short stacking energy: -197.343 Base-Backbone interact. energy: -1.501 local terms energy: -220.826384 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -623.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.107057 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.804 local terms energy: -185.653648 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -655.777158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.777158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.232863 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -175.390 Base-Backbone interact. energy: -3.897 local terms energy: -199.652636 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -624.710525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.710525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.444698 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -170.477 Base-Backbone interact. energy: 1.458 local terms energy: -183.594125 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -495.608399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086952 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -124.681 Base-Backbone interact. energy: -1.922 local terms energy: -157.239497 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 17.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -818.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.752243 (E_RNA) where: Base-Base interactions energy: -588.865 where: short stacking energy: -220.607 Base-Backbone interact. energy: 0.433 local terms energy: -240.320756 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -774.196511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.196511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.122466 (E_RNA) where: Base-Base interactions energy: -559.483 where: short stacking energy: -204.599 Base-Backbone interact. energy: -2.140 local terms energy: -217.498913 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -767.050292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.050292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.601009 (E_RNA) where: Base-Base interactions energy: -568.572 where: short stacking energy: -218.193 Base-Backbone interact. energy: 0.692 local terms energy: -199.720770 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.551 (S_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: 218 Temperature: 1.092857 Total energy: -719.533929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.533929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.391876 (E_RNA) where: Base-Base interactions energy: -531.165 where: short stacking energy: -185.538 Base-Backbone interact. energy: -1.218 local terms energy: -194.009357 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -617.881483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.881483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.885335 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.667 local terms energy: -183.890108 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 10.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -622.889875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.889875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.836012 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.066 local terms energy: -182.829644 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 8.946 (S_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: 218 Temperature: 1.285714 Total energy: -627.840112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.840112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.032507 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.869 local terms energy: -177.823128 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -489.848457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540575 (E_RNA) where: Base-Base interactions energy: -329.327 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.146 local terms energy: -175.067123 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 14.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -803.117618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.117618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.362427 (E_RNA) where: Base-Base interactions energy: -589.222 where: short stacking energy: -213.991 Base-Backbone interact. energy: 3.950 local terms energy: -227.090461 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -797.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.384663 (E_RNA) where: Base-Base interactions energy: -568.584 where: short stacking energy: -205.882 Base-Backbone interact. energy: -1.724 local terms energy: -229.076848 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -759.410472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.410472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.262869 (E_RNA) where: Base-Base interactions energy: -540.519 where: short stacking energy: -200.532 Base-Backbone interact. energy: -1.713 local terms energy: -218.030351 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -714.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.622523 (E_RNA) where: Base-Base interactions energy: -526.764 where: short stacking energy: -195.923 Base-Backbone interact. energy: -1.621 local terms energy: -193.237876 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -595.407099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351068 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -154.343 Base-Backbone interact. energy: -1.180 local terms energy: -192.255065 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -618.615279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.615279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.453751 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -158.344 Base-Backbone interact. energy: 4.389 local terms energy: -180.062920 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 7.838 (S_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: 219 Temperature: 1.285714 Total energy: -583.733640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561880 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -154.802 Base-Backbone interact. energy: 5.061 local terms energy: -178.214953 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 5.828 (S_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: 219 Temperature: 1.350000 Total energy: -484.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.903980 (E_RNA) where: Base-Base interactions energy: -335.152 where: short stacking energy: -139.945 Base-Backbone interact. energy: -1.341 local terms energy: -160.410496 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 12.459 (S_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: 220 Temperature: 0.900000 Total energy: -802.900018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.900018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.714429 (E_RNA) where: Base-Base interactions energy: -585.710 where: short stacking energy: -216.856 Base-Backbone interact. energy: -2.564 local terms energy: -217.439853 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -789.805966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.805966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.027272 (E_RNA) where: Base-Base interactions energy: -559.358 where: short stacking energy: -206.138 Base-Backbone interact. energy: 0.123 local terms energy: -238.792215 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -779.718708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.718708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.471358 (E_RNA) where: Base-Base interactions energy: -555.405 where: short stacking energy: -211.980 Base-Backbone interact. energy: 0.635 local terms energy: -225.700742 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -697.493763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.493763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.181441 (E_RNA) where: Base-Base interactions energy: -518.389 where: short stacking energy: -182.829 Base-Backbone interact. energy: -1.414 local terms energy: -186.378477 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -667.764951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.764951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.060431 (E_RNA) where: Base-Base interactions energy: -488.124 where: short stacking energy: -161.604 Base-Backbone interact. energy: -1.755 local terms energy: -185.182030 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 7.295 (S_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: 220 Temperature: 1.221429 Total energy: -582.520686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149411 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -146.001 Base-Backbone interact. energy: -1.193 local terms energy: -186.702718 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 10.629 (S_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: 220 Temperature: 1.285714 Total energy: -599.364761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524622 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -158.641 Base-Backbone interact. energy: -2.035 local terms energy: -159.743880 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -493.387727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072826 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.194 local terms energy: -141.438718 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -844.607968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.607968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.846096 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -212.494 Base-Backbone interact. energy: -2.110 local terms energy: -248.480861 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -805.618939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.618939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.540999 (E_RNA) where: Base-Base interactions energy: -567.665 where: short stacking energy: -226.480 Base-Backbone interact. energy: 1.856 local terms energy: -248.731974 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -786.483195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.483195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.377598 (E_RNA) where: Base-Base interactions energy: -549.029 where: short stacking energy: -210.754 Base-Backbone interact. energy: 1.086 local terms energy: -239.433708 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -679.592652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.592652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.084334 (E_RNA) where: Base-Base interactions energy: -487.202 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.258 local terms energy: -199.624294 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 7.492 (S_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: 221 Temperature: 1.157143 Total energy: -650.165192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.165192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.664090 (E_RNA) where: Base-Base interactions energy: -451.129 where: short stacking energy: -162.445 Base-Backbone interact. energy: -1.134 local terms energy: -203.401338 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 5.499 (S_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: 221 Temperature: 1.221429 Total energy: -613.971014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.971014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.601991 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -155.552 Base-Backbone interact. energy: -1.332 local terms energy: -181.780215 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 6.631 (S_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: 221 Temperature: 1.285714 Total energy: -573.481724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381489 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -165.678 Base-Backbone interact. energy: -1.366 local terms energy: -174.733010 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -483.451363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.451363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305713 (E_RNA) where: Base-Base interactions energy: -344.741 where: short stacking energy: -109.919 Base-Backbone interact. energy: 0.604 local terms energy: -150.168850 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -834.068548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.068548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.488520 (E_RNA) where: Base-Base interactions energy: -594.620 where: short stacking energy: -225.437 Base-Backbone interact. energy: 2.108 local terms energy: -243.976138 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -797.896666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.896666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.263608 (E_RNA) where: Base-Base interactions energy: -573.019 where: short stacking energy: -221.397 Base-Backbone interact. energy: -0.866 local terms energy: -231.379000 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -782.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.617556 (E_RNA) where: Base-Base interactions energy: -559.432 where: short stacking energy: -217.626 Base-Backbone interact. energy: -0.261 local terms energy: -222.924709 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -700.064536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.064536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.975747 (E_RNA) where: Base-Base interactions energy: -487.589 where: short stacking energy: -183.705 Base-Backbone interact. energy: 0.479 local terms energy: -222.865279 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -614.303394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.577658 (E_RNA) where: Base-Base interactions energy: -448.684 where: short stacking energy: -159.330 Base-Backbone interact. energy: 2.062 local terms energy: -172.955550 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -657.321041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.321041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.518371 (E_RNA) where: Base-Base interactions energy: -476.005 where: short stacking energy: -162.135 Base-Backbone interact. energy: -2.663 local terms energy: -185.849879 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 7.197 (S_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: 222 Temperature: 1.285714 Total energy: -593.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713242 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -158.641 Base-Backbone interact. energy: -1.985 local terms energy: -177.913100 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 14.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -519.467197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523347 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -148.056 Base-Backbone interact. energy: -2.017 local terms energy: -167.897656 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 16.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -813.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.459510 (E_RNA) where: Base-Base interactions energy: -568.796 where: short stacking energy: -218.327 Base-Backbone interact. energy: -3.128 local terms energy: -243.535930 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 2.298 (S_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: 223 Temperature: 0.964286 Total energy: -815.456668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.456668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.293656 (E_RNA) where: Base-Base interactions energy: -573.310 where: short stacking energy: -220.775 Base-Backbone interact. energy: -1.328 local terms energy: -241.655093 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -778.573490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.573490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.422970 (E_RNA) where: Base-Base interactions energy: -562.187 where: short stacking energy: -214.641 Base-Backbone interact. energy: 2.119 local terms energy: -226.355420 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -713.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.187160 (E_RNA) where: Base-Base interactions energy: -500.134 where: short stacking energy: -187.889 Base-Backbone interact. energy: 4.012 local terms energy: -225.065468 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -640.319918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.319918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.415630 (E_RNA) where: Base-Base interactions energy: -472.136 where: short stacking energy: -161.080 Base-Backbone interact. energy: 4.541 local terms energy: -182.820195 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -621.588604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.588604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.850896 (E_RNA) where: Base-Base interactions energy: -450.594 where: short stacking energy: -156.235 Base-Backbone interact. energy: -1.459 local terms energy: -187.798171 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 18.262 (S_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: 223 Temperature: 1.285714 Total energy: -625.978848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.978848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.873416 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -172.546 Base-Backbone interact. energy: -2.781 local terms energy: -193.321606 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 5.895 (S_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: 223 Temperature: 1.350000 Total energy: -516.772054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.772054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.056588 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -135.046 Base-Backbone interact. energy: -1.042 local terms energy: -160.515733 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -818.100114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.100114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.223962 (E_RNA) where: Base-Base interactions energy: -583.049 where: short stacking energy: -225.480 Base-Backbone interact. energy: -1.343 local terms energy: -233.832305 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -795.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.805112 (E_RNA) where: Base-Base interactions energy: -556.828 where: short stacking energy: -206.215 Base-Backbone interact. energy: -2.864 local terms energy: -239.113065 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -782.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.253974 (E_RNA) where: Base-Base interactions energy: -558.985 where: short stacking energy: -216.898 Base-Backbone interact. energy: -0.320 local terms energy: -230.949111 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -692.633615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.633615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.178069 (E_RNA) where: Base-Base interactions energy: -509.553 where: short stacking energy: -185.518 Base-Backbone interact. energy: -0.599 local terms energy: -189.026060 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -645.037362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.037362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.555875 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -170.022 Base-Backbone interact. energy: 0.896 local terms energy: -201.472323 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -593.478095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956634 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.482 local terms energy: -183.113544 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 12.479 (S_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: 224 Temperature: 1.285714 Total energy: -611.534943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066957 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -168.849 Base-Backbone interact. energy: 1.358 local terms energy: -177.221086 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 7.532 (S_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: 224 Temperature: 1.350000 Total energy: -495.316792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.316792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.935129 (E_RNA) where: Base-Base interactions energy: -360.445 where: short stacking energy: -135.368 Base-Backbone interact. energy: -1.132 local terms energy: -149.357744 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -828.046000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.046000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.461056 (E_RNA) where: Base-Base interactions energy: -593.020 where: short stacking energy: -214.363 Base-Backbone interact. energy: 1.188 local terms energy: -236.628479 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.415 (S_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: 225 Temperature: 0.964286 Total energy: -796.668619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.668619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.107112 (E_RNA) where: Base-Base interactions energy: -551.226 where: short stacking energy: -202.310 Base-Backbone interact. energy: -1.516 local terms energy: -247.365571 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -771.662008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.662008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.632518 (E_RNA) where: Base-Base interactions energy: -553.784 where: short stacking energy: -216.047 Base-Backbone interact. energy: -1.137 local terms energy: -225.711914 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -686.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567171 (E_RNA) where: Base-Base interactions energy: -497.974 where: short stacking energy: -178.399 Base-Backbone interact. energy: 0.471 local terms energy: -194.063770 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -653.679377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.679377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.752107 (E_RNA) where: Base-Base interactions energy: -476.722 where: short stacking energy: -187.878 Base-Backbone interact. energy: -0.251 local terms energy: -184.778298 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -592.418312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.409477 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.280 local terms energy: -179.445521 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -616.302377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.302377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.059366 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.282 local terms energy: -171.755598 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -489.161398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.161398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317710 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -122.720 Base-Backbone interact. energy: -1.876 local terms energy: -132.643449 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 18.156 (S_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: 226 Temperature: 0.900000 Total energy: -799.488920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.488920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.988520 (E_RNA) where: Base-Base interactions energy: -569.147 where: short stacking energy: -209.146 Base-Backbone interact. energy: 0.804 local terms energy: -233.645039 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -804.383159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.383159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.469134 (E_RNA) where: Base-Base interactions energy: -575.171 where: short stacking energy: -214.232 Base-Backbone interact. energy: 4.519 local terms energy: -234.817194 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -773.259661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.259661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.097199 (E_RNA) where: Base-Base interactions energy: -563.980 where: short stacking energy: -211.965 Base-Backbone interact. energy: -2.807 local terms energy: -214.310220 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -705.410577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.410577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.414698 (E_RNA) where: Base-Base interactions energy: -516.923 where: short stacking energy: -184.223 Base-Backbone interact. energy: -1.740 local terms energy: -192.752206 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -666.213224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.213224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.117271 (E_RNA) where: Base-Base interactions energy: -469.005 where: short stacking energy: -173.249 Base-Backbone interact. energy: 3.977 local terms energy: -204.089186 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.904 (S_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: 226 Temperature: 1.221429 Total energy: -609.824351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.824351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.653547 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -159.358 Base-Backbone interact. energy: -1.738 local terms energy: -194.340775 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 14.829 (S_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: 226 Temperature: 1.285714 Total energy: -624.297038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.297038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.299289 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -156.380 Base-Backbone interact. energy: -1.335 local terms energy: -188.815337 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -526.292638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.651960 (E_RNA) where: Base-Base interactions energy: -367.287 where: short stacking energy: -135.572 Base-Backbone interact. energy: 3.751 local terms energy: -183.115511 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 20.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -800.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.301860 (E_RNA) where: Base-Base interactions energy: -558.865 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.680 local terms energy: -243.756672 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -785.876841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.876841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.431337 (E_RNA) where: Base-Base interactions energy: -570.304 where: short stacking energy: -222.587 Base-Backbone interact. energy: 0.918 local terms energy: -224.045513 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -782.726597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.726597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.706075 (E_RNA) where: Base-Base interactions energy: -558.041 where: short stacking energy: -211.726 Base-Backbone interact. energy: 1.780 local terms energy: -227.445243 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -680.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.767745 (E_RNA) where: Base-Base interactions energy: -477.182 where: short stacking energy: -176.635 Base-Backbone interact. energy: -1.523 local terms energy: -204.062135 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -699.094700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.094700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.170798 (E_RNA) where: Base-Base interactions energy: -489.664 where: short stacking energy: -178.593 Base-Backbone interact. energy: 0.720 local terms energy: -217.226686 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 7.076 (S_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: 227 Temperature: 1.221429 Total energy: -612.585738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.260401 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.743 local terms energy: -175.934905 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -592.716182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.920037 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -158.987 Base-Backbone interact. energy: -3.743 local terms energy: -158.910031 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 9.204 (S_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: 227 Temperature: 1.350000 Total energy: -512.338240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.338240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047439 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -146.144 Base-Backbone interact. energy: -2.131 local terms energy: -148.765375 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 17.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -800.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.781485 (E_RNA) where: Base-Base interactions energy: -563.998 where: short stacking energy: -207.191 Base-Backbone interact. energy: 1.928 local terms energy: -240.711344 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -807.658399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.658399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.618949 (E_RNA) where: Base-Base interactions energy: -587.280 where: short stacking energy: -219.347 Base-Backbone interact. energy: -1.236 local terms energy: -226.102787 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -774.779148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.779148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.444680 (E_RNA) where: Base-Base interactions energy: -552.305 where: short stacking energy: -208.914 Base-Backbone interact. energy: -2.160 local terms energy: -220.979582 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -680.695413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.695413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.688008 (E_RNA) where: Base-Base interactions energy: -490.233 where: short stacking energy: -175.427 Base-Backbone interact. energy: 2.184 local terms energy: -193.638964 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -685.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.378841 (E_RNA) where: Base-Base interactions energy: -494.263 where: short stacking energy: -181.240 Base-Backbone interact. energy: 1.850 local terms energy: -200.965597 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 7.882 (S_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: 228 Temperature: 1.221429 Total energy: -604.161248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.589632 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -153.476 Base-Backbone interact. energy: -1.570 local terms energy: -183.064152 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -588.544525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140524 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -158.385 Base-Backbone interact. energy: -1.441 local terms energy: -183.393713 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 8.596 (S_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: 228 Temperature: 1.350000 Total energy: -498.646453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.646453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.690110 (E_RNA) where: Base-Base interactions energy: -344.947 where: short stacking energy: -119.446 Base-Backbone interact. energy: -1.685 local terms energy: -169.058105 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 17.044 (S_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: 229 Temperature: 0.900000 Total energy: -800.209268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.209268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.061797 (E_RNA) where: Base-Base interactions energy: -572.129 where: short stacking energy: -226.586 Base-Backbone interact. energy: -1.075 local terms energy: -229.857183 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: 2.853 (S_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: 229 Temperature: 0.964286 Total energy: -800.348818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.348818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.995199 (E_RNA) where: Base-Base interactions energy: -551.294 where: short stacking energy: -200.334 Base-Backbone interact. energy: -1.827 local terms energy: -247.874079 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -775.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.991373 (E_RNA) where: Base-Base interactions energy: -553.447 where: short stacking energy: -216.335 Base-Backbone interact. energy: -0.931 local terms energy: -228.614203 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -57.876 Dist. restrs. and SS energy: 7.210 (S_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: 229 Temperature: 1.092857 Total energy: -697.312123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.312123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.646964 (E_RNA) where: Base-Base interactions energy: -510.949 where: short stacking energy: -182.747 Base-Backbone interact. energy: -1.345 local terms energy: -191.353547 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -691.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.808404 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -183.636 Base-Backbone interact. energy: -0.957 local terms energy: -194.842662 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.774 (S_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: 229 Temperature: 1.221429 Total energy: -611.931932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.088681 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -151.694 Base-Backbone interact. energy: -1.338 local terms energy: -188.929002 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 15.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -609.104772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102010 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -158.965 Base-Backbone interact. energy: -1.681 local terms energy: -177.076072 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 4.997 (S_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: 229 Temperature: 1.350000 Total energy: -482.994117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.832387 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -129.721 Base-Backbone interact. energy: 5.263 local terms energy: -163.507088 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 18.838 (S_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: 230 Temperature: 0.900000 Total energy: -810.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.888354 (E_RNA) where: Base-Base interactions energy: -579.375 where: short stacking energy: -235.426 Base-Backbone interact. energy: 1.502 local terms energy: -233.015096 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.216 (S_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: 230 Temperature: 0.964286 Total energy: -780.550724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.550724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.521501 (E_RNA) where: Base-Base interactions energy: -553.144 where: short stacking energy: -201.080 Base-Backbone interact. energy: -1.333 local terms energy: -230.044493 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -776.842248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.842248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.459040 (E_RNA) where: Base-Base interactions energy: -556.175 where: short stacking energy: -199.861 Base-Backbone interact. energy: -0.560 local terms energy: -226.724323 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 6.617 (S_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: 230 Temperature: 1.092857 Total energy: -705.442982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.442982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.675228 (E_RNA) where: Base-Base interactions energy: -495.466 where: short stacking energy: -175.377 Base-Backbone interact. energy: -1.330 local terms energy: -216.878489 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 8.232 (S_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: 230 Temperature: 1.157143 Total energy: -677.588566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.588566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.656081 (E_RNA) where: Base-Base interactions energy: -481.372 where: short stacking energy: -174.212 Base-Backbone interact. energy: 0.333 local terms energy: -207.616656 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 11.068 (S_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: 230 Temperature: 1.221429 Total energy: -660.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.315702 (E_RNA) where: Base-Base interactions energy: -474.741 where: short stacking energy: -184.088 Base-Backbone interact. energy: 0.157 local terms energy: -190.730809 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -583.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541505 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -147.495 Base-Backbone interact. energy: -1.349 local terms energy: -190.112481 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 4.338 (S_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: 230 Temperature: 1.350000 Total energy: -495.556829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.299151 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -135.101 Base-Backbone interact. energy: 4.193 local terms energy: -158.056606 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 18.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -814.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.838195 (E_RNA) where: Base-Base interactions energy: -574.617 where: short stacking energy: -228.063 Base-Backbone interact. energy: -1.821 local terms energy: -238.400282 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -799.501543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.137487 (E_RNA) where: Base-Base interactions energy: -579.173 where: short stacking energy: -225.459 Base-Backbone interact. energy: -2.022 local terms energy: -225.942145 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -778.274501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.274501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.995014 (E_RNA) where: Base-Base interactions energy: -570.685 where: short stacking energy: -214.382 Base-Backbone interact. energy: -2.278 local terms energy: -209.032104 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -667.989308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.989308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.267014 (E_RNA) where: Base-Base interactions energy: -480.980 where: short stacking energy: -182.764 Base-Backbone interact. energy: 1.308 local terms energy: -196.594706 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -674.038530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.038530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.685512 (E_RNA) where: Base-Base interactions energy: -501.201 where: short stacking energy: -168.917 Base-Backbone interact. energy: 2.965 local terms energy: -181.449205 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -645.070742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.070742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.970445 (E_RNA) where: Base-Base interactions energy: -469.397 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.297 local terms energy: -182.275679 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 6.900 (S_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: 231 Temperature: 1.285714 Total energy: -589.200782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772909 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -166.406 Base-Backbone interact. energy: 1.412 local terms energy: -161.416386 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -533.105365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.105365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429925 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -153.032 Base-Backbone interact. energy: -2.455 local terms energy: -137.562109 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -816.555017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.555017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.174452 (E_RNA) where: Base-Base interactions energy: -589.049 where: short stacking energy: -232.897 Base-Backbone interact. energy: 0.448 local terms energy: -235.573092 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 7.619 (S_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: 232 Temperature: 0.964286 Total energy: -796.059670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647301 (E_RNA) where: Base-Base interactions energy: -563.977 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.027 local terms energy: -232.642862 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -792.980627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.980627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.907444 (E_RNA) where: Base-Base interactions energy: -561.642 where: short stacking energy: -203.720 Base-Backbone interact. energy: -3.101 local terms energy: -230.165079 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -687.332563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.332563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.046076 (E_RNA) where: Base-Base interactions energy: -491.048 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.530 local terms energy: -203.468613 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -672.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.189833 (E_RNA) where: Base-Base interactions energy: -486.757 where: short stacking energy: -160.734 Base-Backbone interact. energy: -2.088 local terms energy: -190.344758 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 6.962 (S_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: 232 Temperature: 1.221429 Total energy: -653.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.405006 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.296 local terms energy: -173.789206 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 4.873 (S_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: 232 Temperature: 1.285714 Total energy: -591.981618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753453 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.025 local terms energy: -170.360169 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -531.343423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.997357 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -133.076 Base-Backbone interact. energy: 1.270 local terms energy: -170.293151 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -832.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.784111 (E_RNA) where: Base-Base interactions energy: -604.719 where: short stacking energy: -237.485 Base-Backbone interact. energy: -0.107 local terms energy: -234.957939 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 6.907 (S_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: 233 Temperature: 0.964286 Total energy: -809.295842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.295842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.844678 (E_RNA) where: Base-Base interactions energy: -583.425 where: short stacking energy: -228.493 Base-Backbone interact. energy: 2.067 local terms energy: -228.486960 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -780.176856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.176856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.141811 (E_RNA) where: Base-Base interactions energy: -571.109 where: short stacking energy: -202.549 Base-Backbone interact. energy: -3.334 local terms energy: -208.699297 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -658.682357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.682357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.675055 (E_RNA) where: Base-Base interactions energy: -481.814 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.964 local terms energy: -187.897685 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 11.993 (S_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: 233 Temperature: 1.157143 Total energy: -660.029941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.029941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.977989 (E_RNA) where: Base-Base interactions energy: -455.462 where: short stacking energy: -168.446 Base-Backbone interact. energy: -1.620 local terms energy: -211.895818 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 8.948 (S_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: 233 Temperature: 1.221429 Total energy: -659.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913709 (E_RNA) where: Base-Base interactions energy: -469.872 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.408 local terms energy: -190.634104 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -612.687631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.687631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.614034 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -161.872 Base-Backbone interact. energy: 1.068 local terms energy: -184.241575 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 5.926 (S_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: 233 Temperature: 1.350000 Total energy: -522.284848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.284848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526624 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.214 local terms energy: -152.444109 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 16.242 (S_DIST_RNA) chem. 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: -841.560360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.560360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.552604 (E_RNA) where: Base-Base interactions energy: -611.264 where: short stacking energy: -230.866 Base-Backbone interact. energy: 4.266 local terms energy: -240.554887 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 5.992 (S_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: 234 Temperature: 0.964286 Total energy: -798.513694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.513694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.016329 (E_RNA) where: Base-Base interactions energy: -567.819 where: short stacking energy: -211.375 Base-Backbone interact. energy: -0.448 local terms energy: -230.749359 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -769.450512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.450512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.240211 (E_RNA) where: Base-Base interactions energy: -570.334 where: short stacking energy: -215.004 Base-Backbone interact. energy: -0.726 local terms energy: -202.180268 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -661.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.674367 (E_RNA) where: Base-Base interactions energy: -465.532 where: short stacking energy: -159.782 Base-Backbone interact. energy: -1.381 local terms energy: -199.761626 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 5.478 (S_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: 234 Temperature: 1.157143 Total energy: -699.205433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.205433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.291068 (E_RNA) where: Base-Base interactions energy: -502.696 where: short stacking energy: -183.462 Base-Backbone interact. energy: 3.676 local terms energy: -202.271393 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -630.340039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242703 (E_RNA) where: Base-Base interactions energy: -453.362 where: short stacking energy: -169.882 Base-Backbone interact. energy: -1.648 local terms energy: -187.232966 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 11.903 (S_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: 234 Temperature: 1.285714 Total energy: -600.309910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.921721 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -153.602 Base-Backbone interact. energy: -3.057 local terms energy: -170.433617 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -523.065626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.065626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541593 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -158.422 Base-Backbone interact. energy: 4.224 local terms energy: -148.143161 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 18.476 (S_DIST_RNA) chem. 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: -830.303882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.303882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.434956 (E_RNA) where: Base-Base interactions energy: -609.110 where: short stacking energy: -235.685 Base-Backbone interact. energy: -0.849 local terms energy: -226.476216 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -829.213613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.213613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.049412 (E_RNA) where: Base-Base interactions energy: -590.989 where: short stacking energy: -224.160 Base-Backbone interact. energy: -1.134 local terms energy: -237.926658 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -744.456912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.456912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.116861 (E_RNA) where: Base-Base interactions energy: -530.433 where: short stacking energy: -194.808 Base-Backbone interact. energy: -1.728 local terms energy: -215.955534 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 3.660 (S_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: 235 Temperature: 1.092857 Total energy: -712.783259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.783259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.530241 (E_RNA) where: Base-Base interactions energy: -507.176 where: short stacking energy: -196.525 Base-Backbone interact. energy: 2.218 local terms energy: -209.571972 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -660.898547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.898547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.917860 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -159.917 Base-Backbone interact. energy: -1.637 local terms energy: -215.262953 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -627.984699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.244459 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -164.449 Base-Backbone interact. energy: -1.336 local terms energy: -192.995913 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 6.260 (S_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: 235 Temperature: 1.285714 Total energy: -596.428624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737838 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -162.796 Base-Backbone interact. energy: 0.864 local terms energy: -183.807503 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 8.309 (S_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: 235 Temperature: 1.350000 Total energy: -534.512773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403437 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.943 local terms energy: -148.975753 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 21.891 (S_DIST_RNA) chem. 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: -830.931606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.931606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.895545 (E_RNA) where: Base-Base interactions energy: -617.208 where: short stacking energy: -235.464 Base-Backbone interact. energy: -0.015 local terms energy: -220.672918 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 6.964 (S_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: 236 Temperature: 0.964286 Total energy: -815.812886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.812886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.355874 (E_RNA) where: Base-Base interactions energy: -595.956 where: short stacking energy: -219.038 Base-Backbone interact. energy: -0.018 local terms energy: -220.381808 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -750.265540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.265540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.600953 (E_RNA) where: Base-Base interactions energy: -536.444 where: short stacking energy: -194.599 Base-Backbone interact. energy: -2.536 local terms energy: -216.620658 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 5.335 (S_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: 236 Temperature: 1.092857 Total energy: -713.475901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.005654 (E_RNA) where: Base-Base interactions energy: -511.522 where: short stacking energy: -195.476 Base-Backbone interact. energy: -1.539 local terms energy: -205.944572 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -646.357837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.357837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.172033 (E_RNA) where: Base-Base interactions energy: -452.905 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.992 local terms energy: -198.274784 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -620.560648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.560648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.548373 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -150.360 Base-Backbone interact. energy: 0.380 local terms energy: -170.994766 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -609.206540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.616334 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.281 local terms energy: -175.125721 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 9.410 (S_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: 236 Temperature: 1.350000 Total energy: -495.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.798362 (E_RNA) where: Base-Base interactions energy: -355.074 where: short stacking energy: -126.904 Base-Backbone interact. energy: -2.032 local terms energy: -151.692977 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 13.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -824.156737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.156737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.295717 (E_RNA) where: Base-Base interactions energy: -587.596 where: short stacking energy: -222.743 Base-Backbone interact. energy: -0.659 local terms energy: -243.041067 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 7.139 (S_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: 237 Temperature: 0.964286 Total energy: -807.357068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.357068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.812132 (E_RNA) where: Base-Base interactions energy: -582.447 where: short stacking energy: -222.001 Base-Backbone interact. energy: -2.351 local terms energy: -223.014553 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -754.479766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.844695 (E_RNA) where: Base-Base interactions energy: -536.940 where: short stacking energy: -190.326 Base-Backbone interact. energy: -0.957 local terms energy: -223.947200 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 7.365 (S_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: 237 Temperature: 1.092857 Total energy: -705.643165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.643165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.119036 (E_RNA) where: Base-Base interactions energy: -514.771 where: short stacking energy: -191.784 Base-Backbone interact. energy: -1.532 local terms energy: -189.815337 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.476 (S_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: 237 Temperature: 1.157143 Total energy: -619.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.005951 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -178.105 Base-Backbone interact. energy: 0.228 local terms energy: -194.305635 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 17.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -592.962901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263616 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.480 local terms energy: -164.396816 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 5.301 (S_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: 237 Temperature: 1.285714 Total energy: -636.848689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.848689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.589140 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -169.996 Base-Backbone interact. energy: 0.205 local terms energy: -205.302639 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -551.844465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.844465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482460 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -139.662 Base-Backbone interact. energy: 0.753 local terms energy: -180.239174 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -819.579841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.579841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.086110 (E_RNA) where: Base-Base interactions energy: -590.534 where: short stacking energy: -226.912 Base-Backbone interact. energy: -0.816 local terms energy: -235.736851 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 7.506 (S_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: 238 Temperature: 0.964286 Total energy: -797.118310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.118310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.637534 (E_RNA) where: Base-Base interactions energy: -568.739 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.920 local terms energy: -227.977790 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -763.132424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.132424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.730256 (E_RNA) where: Base-Base interactions energy: -552.903 where: short stacking energy: -204.420 Base-Backbone interact. energy: -1.834 local terms energy: -210.993526 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 2.598 (S_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: 238 Temperature: 1.092857 Total energy: -705.935550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.935550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.120269 (E_RNA) where: Base-Base interactions energy: -495.591 where: short stacking energy: -180.891 Base-Backbone interact. energy: -0.500 local terms energy: -212.029172 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -621.630486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.630486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.910802 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -145.566 Base-Backbone interact. energy: 0.456 local terms energy: -207.206899 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 7.280 (S_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: 238 Temperature: 1.221429 Total energy: -624.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.344213 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -161.105 Base-Backbone interact. energy: -1.335 local terms energy: -200.300357 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 10.421 (S_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: 238 Temperature: 1.285714 Total energy: -613.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.832686 (E_RNA) where: Base-Base interactions energy: -450.488 where: short stacking energy: -168.171 Base-Backbone interact. energy: -1.684 local terms energy: -168.660317 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 6.866 (S_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: 238 Temperature: 1.350000 Total energy: -532.996076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166023 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.481 local terms energy: -178.291319 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -840.851031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.851031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.923031 (E_RNA) where: Base-Base interactions energy: -609.485 where: short stacking energy: -224.526 Base-Backbone interact. energy: -1.613 local terms energy: -237.824744 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -790.106767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.106767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.410319 (E_RNA) where: Base-Base interactions energy: -561.198 where: short stacking energy: -211.568 Base-Backbone interact. energy: -2.481 local terms energy: -226.732227 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -785.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.228922 (E_RNA) where: Base-Base interactions energy: -573.932 where: short stacking energy: -210.299 Base-Backbone interact. energy: -1.504 local terms energy: -212.793831 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -681.011833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.011833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.438878 (E_RNA) where: Base-Base interactions energy: -473.115 where: short stacking energy: -173.159 Base-Backbone interact. energy: 1.540 local terms energy: -212.863931 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -662.856502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.856502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.168881 (E_RNA) where: Base-Base interactions energy: -483.141 where: short stacking energy: -172.193 Base-Backbone interact. energy: 1.607 local terms energy: -186.635267 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -645.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.471079 (E_RNA) where: Base-Base interactions energy: -473.978 where: short stacking energy: -181.136 Base-Backbone interact. energy: -0.812 local terms energy: -174.681585 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -613.306056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.306056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.032268 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.608 local terms energy: -182.249084 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 10.726 (S_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: 239 Temperature: 1.350000 Total energy: -547.454996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.316814 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -136.467 Base-Backbone interact. energy: -2.239 local terms energy: -169.533019 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 14.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -833.646184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.646184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.931371 (E_RNA) where: Base-Base interactions energy: -597.340 where: short stacking energy: -228.269 Base-Backbone interact. energy: -1.147 local terms energy: -241.444097 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -808.509418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.509418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.832743 (E_RNA) where: Base-Base interactions energy: -580.242 where: short stacking energy: -197.454 Base-Backbone interact. energy: 2.571 local terms energy: -231.161409 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -784.500848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.500848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.330071 (E_RNA) where: Base-Base interactions energy: -558.135 where: short stacking energy: -211.044 Base-Backbone interact. energy: -2.680 local terms energy: -226.514916 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 2.829 (S_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: 240 Temperature: 1.092857 Total energy: -682.910680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.910680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.981870 (E_RNA) where: Base-Base interactions energy: -479.805 where: short stacking energy: -182.847 Base-Backbone interact. energy: 0.233 local terms energy: -208.410418 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -686.255811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.255811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.232635 (E_RNA) where: Base-Base interactions energy: -507.037 where: short stacking energy: -194.654 Base-Backbone interact. energy: 2.849 local terms energy: -189.045452 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -636.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.862112 (E_RNA) where: Base-Base interactions energy: -466.366 where: short stacking energy: -171.089 Base-Backbone interact. energy: 0.260 local terms energy: -179.755414 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 9.397 (S_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: 240 Temperature: 1.285714 Total energy: -605.541446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.730017 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -175.066 Base-Backbone interact. energy: 3.102 local terms energy: -187.606614 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -495.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337135 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -130.069 Base-Backbone interact. energy: 2.814 local terms energy: -161.094497 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 14.729 (S_DIST_RNA) chem. 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: -838.188254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.529955 (E_RNA) where: Base-Base interactions energy: -602.079 where: short stacking energy: -223.059 Base-Backbone interact. energy: 2.125 local terms energy: -246.576089 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 8.342 (S_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: 241 Temperature: 0.964286 Total energy: -807.109588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.109588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.164396 (E_RNA) where: Base-Base interactions energy: -577.400 where: short stacking energy: -220.939 Base-Backbone interact. energy: -1.967 local terms energy: -228.797241 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -775.386940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.680392 (E_RNA) where: Base-Base interactions energy: -559.664 where: short stacking energy: -209.659 Base-Backbone interact. energy: 1.974 local terms energy: -222.989773 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -704.584095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.584095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.251701 (E_RNA) where: Base-Base interactions energy: -516.212 where: short stacking energy: -197.106 Base-Backbone interact. energy: 0.096 local terms energy: -195.136057 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 6.668 (S_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: 241 Temperature: 1.157143 Total energy: -682.879839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.879839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.933982 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -187.892 Base-Backbone interact. energy: 3.639 local terms energy: -197.654691 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -636.973958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.973958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.545040 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -162.001 Base-Backbone interact. energy: -1.970 local terms energy: -189.562004 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 10.571 (S_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: 241 Temperature: 1.285714 Total energy: -594.501546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874228 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -155.240 Base-Backbone interact. energy: -3.014 local terms energy: -175.394288 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 11.373 (S_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: 241 Temperature: 1.350000 Total energy: -497.822588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489524 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -123.590 Base-Backbone interact. energy: 16.125 local terms energy: -172.195559 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 17.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -824.190021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.190021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.964262 (E_RNA) where: Base-Base interactions energy: -596.139 where: short stacking energy: -226.895 Base-Backbone interact. energy: -0.042 local terms energy: -235.783607 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -809.935172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.935172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.065007 (E_RNA) where: Base-Base interactions energy: -572.434 where: short stacking energy: -211.444 Base-Backbone interact. energy: 0.074 local terms energy: -238.704618 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -777.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.646177 (E_RNA) where: Base-Base interactions energy: -541.408 where: short stacking energy: -191.192 Base-Backbone interact. energy: -1.497 local terms energy: -239.741680 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -705.062256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.062256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.939465 (E_RNA) where: Base-Base interactions energy: -513.139 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.860 local terms energy: -198.940423 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -692.678706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.050190 (E_RNA) where: Base-Base interactions energy: -496.378 where: short stacking energy: -173.544 Base-Backbone interact. energy: 0.972 local terms energy: -201.644494 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -649.066428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.165401 (E_RNA) where: Base-Base interactions energy: -465.584 where: short stacking energy: -165.388 Base-Backbone interact. energy: 2.440 local terms energy: -196.021990 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -543.778681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576993 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -139.254 Base-Backbone interact. energy: 0.514 local terms energy: -167.077052 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 12.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -544.217285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335936 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.286 local terms energy: -148.297535 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 11.119 (S_DIST_RNA) chem. 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: -841.076613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.076613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.090763 (E_RNA) where: Base-Base interactions energy: -598.379 where: short stacking energy: -229.819 Base-Backbone interact. energy: -1.266 local terms energy: -247.446077 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -799.524432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.524432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.071341 (E_RNA) where: Base-Base interactions energy: -575.262 where: short stacking energy: -214.276 Base-Backbone interact. energy: -2.769 local terms energy: -222.040259 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -788.093420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.093420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.982294 (E_RNA) where: Base-Base interactions energy: -563.047 where: short stacking energy: -199.114 Base-Backbone interact. energy: -1.894 local terms energy: -227.042212 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 3.889 (S_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: 243 Temperature: 1.092857 Total energy: -710.808644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.808644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.996915 (E_RNA) where: Base-Base interactions energy: -517.739 where: short stacking energy: -182.640 Base-Backbone interact. energy: 2.007 local terms energy: -198.264791 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -689.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.299234 (E_RNA) where: Base-Base interactions energy: -481.764 where: short stacking energy: -176.460 Base-Backbone interact. energy: 0.939 local terms energy: -212.473639 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -648.635188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.635188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.060738 (E_RNA) where: Base-Base interactions energy: -475.095 where: short stacking energy: -166.874 Base-Backbone interact. energy: 0.621 local terms energy: -182.587070 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -577.714313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554165 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -139.339 Base-Backbone interact. energy: -2.113 local terms energy: -183.894544 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 15.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -539.783815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889562 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.692 local terms energy: -164.394424 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 15.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -838.551247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.551247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.768844 (E_RNA) where: Base-Base interactions energy: -607.247 where: short stacking energy: -222.477 Base-Backbone interact. energy: -0.655 local terms energy: -238.866770 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 8.218 (S_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: 244 Temperature: 0.964286 Total energy: -796.819717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.819717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.180253 (E_RNA) where: Base-Base interactions energy: -568.060 where: short stacking energy: -210.647 Base-Backbone interact. energy: -1.024 local terms energy: -228.096095 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -735.676890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.676890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.521484 (E_RNA) where: Base-Base interactions energy: -524.647 where: short stacking energy: -193.156 Base-Backbone interact. energy: -2.279 local terms energy: -213.596321 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -767.564016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.564016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.781666 (E_RNA) where: Base-Base interactions energy: -536.630 where: short stacking energy: -199.317 Base-Backbone interact. energy: -0.739 local terms energy: -236.413160 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -700.427247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.427247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.358864 (E_RNA) where: Base-Base interactions energy: -495.838 where: short stacking energy: -186.955 Base-Backbone interact. energy: 4.742 local terms energy: -213.262690 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -620.775295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.775295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.988220 (E_RNA) where: Base-Base interactions energy: -461.139 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.219 local terms energy: -164.629913 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 5.213 (S_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: 244 Temperature: 1.285714 Total energy: -544.461480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127868 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -140.156 Base-Backbone interact. energy: -2.486 local terms energy: -170.920201 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -536.285684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.285684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.641768 (E_RNA) where: Base-Base interactions energy: -373.829 where: short stacking energy: -127.575 Base-Backbone interact. energy: 1.534 local terms energy: -179.347067 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 15.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -841.837283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.837283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.719784 (E_RNA) where: Base-Base interactions energy: -606.245 where: short stacking energy: -231.830 Base-Backbone interact. energy: -0.700 local terms energy: -241.774603 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 6.883 (S_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: 245 Temperature: 0.964286 Total energy: -797.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.844299 (E_RNA) where: Base-Base interactions energy: -565.962 where: short stacking energy: -210.344 Base-Backbone interact. energy: -0.208 local terms energy: -231.674427 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -735.408622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.408622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.981826 (E_RNA) where: Base-Base interactions energy: -520.662 where: short stacking energy: -187.168 Base-Backbone interact. energy: 0.078 local terms energy: -218.398677 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -749.380361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.380361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.245539 (E_RNA) where: Base-Base interactions energy: -544.574 where: short stacking energy: -203.089 Base-Backbone interact. energy: -0.765 local terms energy: -210.905955 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -689.914450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.914450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770830 (E_RNA) where: Base-Base interactions energy: -503.279 where: short stacking energy: -191.738 Base-Backbone interact. energy: 0.002 local terms energy: -195.492991 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 8.856 (S_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: 245 Temperature: 1.221429 Total energy: -571.496226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284837 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.724 local terms energy: -199.934972 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -595.034383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072797 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.640 local terms energy: -174.914325 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -535.234524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947890 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.030 local terms energy: -152.561605 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -843.932884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.932884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.357696 (E_RNA) where: Base-Base interactions energy: -613.132 where: short stacking energy: -235.508 Base-Backbone interact. energy: -0.377 local terms energy: -237.849541 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 7.425 (S_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: 246 Temperature: 0.964286 Total energy: -804.915488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.915488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.806688 (E_RNA) where: Base-Base interactions energy: -567.745 where: short stacking energy: -215.680 Base-Backbone interact. energy: -1.240 local terms energy: -236.821631 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -774.768509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.768509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.881921 (E_RNA) where: Base-Base interactions energy: -548.997 where: short stacking energy: -203.252 Base-Backbone interact. energy: -2.798 local terms energy: -227.086868 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 4.113 (S_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: 246 Temperature: 1.092857 Total energy: -721.159199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.159199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.625722 (E_RNA) where: Base-Base interactions energy: -508.870 where: short stacking energy: -170.062 Base-Backbone interact. energy: 1.881 local terms energy: -218.636860 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -679.147194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.147194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.128738 (E_RNA) where: Base-Base interactions energy: -502.970 where: short stacking energy: -180.963 Base-Backbone interact. energy: -1.536 local terms energy: -180.622948 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 5.982 (S_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: 246 Temperature: 1.221429 Total energy: -583.302580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602744 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -159.334 Base-Backbone interact. energy: 1.885 local terms energy: -195.612482 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -599.289036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918872 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -152.827 Base-Backbone interact. energy: -2.114 local terms energy: -174.196918 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -518.274782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.274782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589661 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -134.456 Base-Backbone interact. energy: 4.058 local terms energy: -162.531197 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -840.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.638245 (E_RNA) where: Base-Base interactions energy: -599.330 where: short stacking energy: -226.858 Base-Backbone interact. energy: -1.546 local terms energy: -246.761355 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 6.876 (S_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: 247 Temperature: 0.964286 Total energy: -783.221770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.221770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.902068 (E_RNA) where: Base-Base interactions energy: -562.851 where: short stacking energy: -204.521 Base-Backbone interact. energy: 3.634 local terms energy: -228.685875 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -796.121792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.121792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.445525 (E_RNA) where: Base-Base interactions energy: -565.580 where: short stacking energy: -214.839 Base-Backbone interact. energy: -0.764 local terms energy: -230.101551 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -709.369548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.369548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.754019 (E_RNA) where: Base-Base interactions energy: -521.634 where: short stacking energy: -189.747 Base-Backbone interact. energy: 0.505 local terms energy: -192.625064 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -686.829079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.829079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.419160 (E_RNA) where: Base-Base interactions energy: -490.170 where: short stacking energy: -178.253 Base-Backbone interact. energy: -0.725 local terms energy: -200.524163 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -590.944759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852897 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -143.950 Base-Backbone interact. energy: 2.720 local terms energy: -159.290813 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -595.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936420 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -147.841 Base-Backbone interact. energy: -1.792 local terms energy: -177.813000 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -545.232771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462029 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -151.677 Base-Backbone interact. energy: -1.246 local terms energy: -176.563994 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -851.887674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.887674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.361416 (E_RNA) where: Base-Base interactions energy: -606.246 where: short stacking energy: -247.692 Base-Backbone interact. energy: -1.327 local terms energy: -251.787776 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 7.474 (S_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: 248 Temperature: 0.964286 Total energy: -777.288697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.288697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.445147 (E_RNA) where: Base-Base interactions energy: -544.396 where: short stacking energy: -194.578 Base-Backbone interact. energy: 3.405 local terms energy: -240.453840 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -799.106317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.106317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.481881 (E_RNA) where: Base-Base interactions energy: -559.752 where: short stacking energy: -209.644 Base-Backbone interact. energy: -1.672 local terms energy: -238.058219 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.376 (S_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: 248 Temperature: 1.092857 Total energy: -699.991593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.991593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.462968 (E_RNA) where: Base-Base interactions energy: -494.194 where: short stacking energy: -179.287 Base-Backbone interact. energy: 0.970 local terms energy: -210.238967 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -700.253290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.253290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.389883 (E_RNA) where: Base-Base interactions energy: -500.803 where: short stacking energy: -194.409 Base-Backbone interact. energy: 0.643 local terms energy: -207.229595 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -632.843782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.843782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.205156 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -175.839 Base-Backbone interact. energy: -2.645 local terms energy: -200.964861 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -620.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.173722 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -159.540 Base-Backbone interact. energy: 0.328 local terms energy: -199.989687 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -557.084262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944224 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.810 local terms energy: -176.481946 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -854.907688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.907688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.962716 (E_RNA) where: Base-Base interactions energy: -616.095 where: short stacking energy: -243.042 Base-Backbone interact. energy: 0.408 local terms energy: -246.275323 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -810.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.320658 (E_RNA) where: Base-Base interactions energy: -578.865 where: short stacking energy: -206.812 Base-Backbone interact. energy: -2.816 local terms energy: -229.640193 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -782.615623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.615623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.714854 (E_RNA) where: Base-Base interactions energy: -570.399 where: short stacking energy: -209.419 Base-Backbone interact. energy: -0.516 local terms energy: -215.800477 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -714.182035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.182035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.121708 (E_RNA) where: Base-Base interactions energy: -540.894 where: short stacking energy: -201.830 Base-Backbone interact. energy: -0.747 local terms energy: -177.480253 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 4.940 (S_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: 249 Temperature: 1.157143 Total energy: -706.212955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.212955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.753527 (E_RNA) where: Base-Base interactions energy: -524.975 where: short stacking energy: -192.434 Base-Backbone interact. energy: -2.412 local terms energy: -181.367313 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 2.541 (S_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: 249 Temperature: 1.221429 Total energy: -603.078265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.221298 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -169.906 Base-Backbone interact. energy: 1.074 local terms energy: -186.177375 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -591.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689626 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.799 local terms energy: -176.366361 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -545.654599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.654599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.617246 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.429 local terms energy: -166.923285 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -830.791626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.791626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.547122 (E_RNA) where: Base-Base interactions energy: -586.007 where: short stacking energy: -223.050 Base-Backbone interact. energy: -1.392 local terms energy: -250.147777 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 6.755 (S_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: 250 Temperature: 0.964286 Total energy: -799.224760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.224760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.163659 (E_RNA) where: Base-Base interactions energy: -569.412 where: short stacking energy: -211.629 Base-Backbone interact. energy: -2.250 local terms energy: -228.501257 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -750.669126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.669126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.219539 (E_RNA) where: Base-Base interactions energy: -545.487 where: short stacking energy: -206.572 Base-Backbone interact. energy: -0.795 local terms energy: -207.937588 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -755.991220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.991220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.764168 (E_RNA) where: Base-Base interactions energy: -547.701 where: short stacking energy: -202.361 Base-Backbone interact. energy: 2.967 local terms energy: -215.030062 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -714.405945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.405945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.026033 (E_RNA) where: Base-Base interactions energy: -517.318 where: short stacking energy: -187.016 Base-Backbone interact. energy: -1.703 local terms energy: -201.005326 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 5.620 (S_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: 250 Temperature: 1.221429 Total energy: -590.966858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379441 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -146.645 Base-Backbone interact. energy: -2.385 local terms energy: -196.996254 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -605.836078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.372478 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.651 local terms energy: -189.611556 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -549.904698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441986 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -141.721 Base-Backbone interact. energy: 3.193 local terms energy: -185.849686 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -809.527399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.527399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.628745 (E_RNA) where: Base-Base interactions energy: -595.284 where: short stacking energy: -229.128 Base-Backbone interact. energy: -1.386 local terms energy: -219.959042 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -806.381595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.381595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.815866 (E_RNA) where: Base-Base interactions energy: -582.625 where: short stacking energy: -208.629 Base-Backbone interact. energy: -2.096 local terms energy: -222.095069 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -740.460315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.460315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.662238 (E_RNA) where: Base-Base interactions energy: -542.946 where: short stacking energy: -216.438 Base-Backbone interact. energy: 0.097 local terms energy: -206.813196 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -754.413982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.986240 (E_RNA) where: Base-Base interactions energy: -546.559 where: short stacking energy: -199.832 Base-Backbone interact. energy: -2.320 local terms energy: -210.107091 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -703.309209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.309209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.626706 (E_RNA) where: Base-Base interactions energy: -500.704 where: short stacking energy: -180.105 Base-Backbone interact. energy: -2.796 local terms energy: -203.126698 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -617.096295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.096295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.432814 (E_RNA) where: Base-Base interactions energy: -463.739 where: short stacking energy: -169.758 Base-Backbone interact. energy: 1.607 local terms energy: -163.300666 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 8.337 (S_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: 251 Temperature: 1.285714 Total energy: -591.794555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.794555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.621993 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -166.893 Base-Backbone interact. energy: -1.666 local terms energy: -176.340473 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -544.246986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.246986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.957584 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.692 local terms energy: -164.630736 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 9.711 (S_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: 252 Temperature: 0.900000 Total energy: -809.338305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.338305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694350 (E_RNA) where: Base-Base interactions energy: -584.835 where: short stacking energy: -207.101 Base-Backbone interact. energy: -0.522 local terms energy: -224.337077 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -793.741619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.741619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.360605 (E_RNA) where: Base-Base interactions energy: -580.921 where: short stacking energy: -214.519 Base-Backbone interact. energy: 1.685 local terms energy: -221.123750 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -767.111785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.111785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.860935 (E_RNA) where: Base-Base interactions energy: -541.963 where: short stacking energy: -203.510 Base-Backbone interact. energy: -0.476 local terms energy: -234.421302 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -731.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.211201 (E_RNA) where: Base-Base interactions energy: -507.153 where: short stacking energy: -200.337 Base-Backbone interact. energy: -0.405 local terms energy: -229.653626 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 5.727 (S_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: 252 Temperature: 1.157143 Total energy: -706.872088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.872088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.835132 (E_RNA) where: Base-Base interactions energy: -489.640 where: short stacking energy: -185.058 Base-Backbone interact. energy: -2.937 local terms energy: -218.257413 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -656.759933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.759933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.829868 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -163.675 Base-Backbone interact. energy: -1.320 local terms energy: -185.642980 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -569.336499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460891 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -146.088 Base-Backbone interact. energy: 2.067 local terms energy: -163.788569 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -539.661725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.661725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319027 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -153.025 Base-Backbone interact. energy: -1.334 local terms energy: -161.325015 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 18.657 (S_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: 253 Temperature: 0.900000 Total energy: -804.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.139837 (E_RNA) where: Base-Base interactions energy: -567.431 where: short stacking energy: -185.242 Base-Backbone interact. energy: -2.754 local terms energy: -234.955184 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -799.558007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.558007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.127555 (E_RNA) where: Base-Base interactions energy: -571.003 where: short stacking energy: -220.843 Base-Backbone interact. energy: -0.226 local terms energy: -235.898305 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -757.770962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.770962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.317923 (E_RNA) where: Base-Base interactions energy: -540.179 where: short stacking energy: -200.883 Base-Backbone interact. energy: 0.570 local terms energy: -224.708899 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -734.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.175652 (E_RNA) where: Base-Base interactions energy: -520.298 where: short stacking energy: -182.313 Base-Backbone interact. energy: -0.655 local terms energy: -217.223206 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 3.191 (S_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: 253 Temperature: 1.157143 Total energy: -700.197747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.197747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.696829 (E_RNA) where: Base-Base interactions energy: -502.963 where: short stacking energy: -194.398 Base-Backbone interact. energy: -1.092 local terms energy: -200.641661 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -629.511973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.511973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.185364 (E_RNA) where: Base-Base interactions energy: -470.473 where: short stacking energy: -177.421 Base-Backbone interact. energy: 3.509 local terms energy: -167.221497 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -556.925872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102503 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -146.963 Base-Backbone interact. energy: -2.454 local terms energy: -176.071443 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 10.177 (S_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: 1.350000 Total energy: -514.540070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.540070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.735008 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -130.601 Base-Backbone interact. energy: -1.409 local terms energy: -150.765954 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -808.597697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.597697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.609824 (E_RNA) where: Base-Base interactions energy: -575.510 where: short stacking energy: -208.575 Base-Backbone interact. energy: 1.345 local terms energy: -243.445663 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -778.105258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.105258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.091302 (E_RNA) where: Base-Base interactions energy: -566.154 where: short stacking energy: -182.685 Base-Backbone interact. energy: 0.213 local terms energy: -213.149909 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -747.115992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.115992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.183946 (E_RNA) where: Base-Base interactions energy: -545.669 where: short stacking energy: -205.386 Base-Backbone interact. energy: -3.979 local terms energy: -204.535241 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -704.608212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.608212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.726613 (E_RNA) where: Base-Base interactions energy: -507.237 where: short stacking energy: -178.755 Base-Backbone interact. energy: -1.453 local terms energy: -202.036477 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 6.118 (S_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: 254 Temperature: 1.157143 Total energy: -660.237322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.237322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.259442 (E_RNA) where: Base-Base interactions energy: -454.559 where: short stacking energy: -164.898 Base-Backbone interact. energy: -2.776 local terms energy: -206.924133 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -631.382454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.382454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.566301 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.418 local terms energy: -170.749644 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.184 (S_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: 254 Temperature: 1.285714 Total energy: -560.666983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502450 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.737 local terms energy: -169.756597 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 9.835 (S_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: 1.350000 Total energy: -511.677908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.677908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759664 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -136.448 Base-Backbone interact. energy: -1.271 local terms energy: -151.676576 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 16.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -808.549078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.549078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.986657 (E_RNA) where: Base-Base interactions energy: -574.041 where: short stacking energy: -215.005 Base-Backbone interact. energy: -1.484 local terms energy: -242.461734 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 9.438 (S_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: 255 Temperature: 0.964286 Total energy: -801.156075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.156075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.343252 (E_RNA) where: Base-Base interactions energy: -580.843 where: short stacking energy: -200.401 Base-Backbone interact. energy: -2.538 local terms energy: -217.962912 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -776.954124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.954124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.758055 (E_RNA) where: Base-Base interactions energy: -563.162 where: short stacking energy: -213.059 Base-Backbone interact. energy: -2.559 local terms energy: -220.036646 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 8.804 (S_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: 255 Temperature: 1.092857 Total energy: -694.694367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.694367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.081120 (E_RNA) where: Base-Base interactions energy: -490.634 where: short stacking energy: -171.460 Base-Backbone interact. energy: -3.626 local terms energy: -204.821389 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -693.065857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.065857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.059951 (E_RNA) where: Base-Base interactions energy: -513.668 where: short stacking energy: -188.584 Base-Backbone interact. energy: 1.559 local terms energy: -184.950318 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -624.074174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.074174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.331500 (E_RNA) where: Base-Base interactions energy: -465.988 where: short stacking energy: -165.948 Base-Backbone interact. energy: -1.415 local terms energy: -162.928029 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -545.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732966 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -141.053 Base-Backbone interact. energy: -3.091 local terms energy: -180.371837 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 17.846 (S_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: 1.350000 Total energy: -530.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382138 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.249 local terms energy: -156.783476 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -820.785951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.785951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.980118 (E_RNA) where: Base-Base interactions energy: -593.041 where: short stacking energy: -211.979 Base-Backbone interact. energy: -0.342 local terms energy: -234.596879 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -797.585535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.585535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.896490 (E_RNA) where: Base-Base interactions energy: -573.443 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.581 local terms energy: -223.872842 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -757.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.184292 (E_RNA) where: Base-Base interactions energy: -538.651 where: short stacking energy: -195.709 Base-Backbone interact. energy: -0.362 local terms energy: -225.171009 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -701.043677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.043677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.453377 (E_RNA) where: Base-Base interactions energy: -500.524 where: short stacking energy: -188.412 Base-Backbone interact. energy: -1.238 local terms energy: -204.691403 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -649.751412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.751412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.310887 (E_RNA) where: Base-Base interactions energy: -466.482 where: short stacking energy: -159.814 Base-Backbone interact. energy: 7.201 local terms energy: -198.029478 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 7.559 (S_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: 256 Temperature: 1.221429 Total energy: -691.525174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.525174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.934892 (E_RNA) where: Base-Base interactions energy: -488.251 where: short stacking energy: -173.078 Base-Backbone interact. energy: -1.525 local terms energy: -207.158672 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 5.410 (S_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: 256 Temperature: 1.285714 Total energy: -563.548752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583182 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -145.079 Base-Backbone interact. energy: 0.222 local terms energy: -183.224215 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -506.660210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.207611 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -148.532 Base-Backbone interact. energy: -1.034 local terms energy: -123.487927 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -1.402 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -818.701446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.701446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.172972 (E_RNA) where: Base-Base interactions energy: -588.462 where: short stacking energy: -220.064 Base-Backbone interact. energy: 1.365 local terms energy: -240.076474 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 8.472 (S_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: 257 Temperature: 0.964286 Total energy: -809.319926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.319926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.449634 (E_RNA) where: Base-Base interactions energy: -582.214 where: short stacking energy: -229.407 Base-Backbone interact. energy: -2.308 local terms energy: -225.927956 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -740.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.615901 (E_RNA) where: Base-Base interactions energy: -537.133 where: short stacking energy: -198.985 Base-Backbone interact. energy: -4.399 local terms energy: -206.084041 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 7.363 (S_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: 257 Temperature: 1.092857 Total energy: -706.732189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.732189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.278467 (E_RNA) where: Base-Base interactions energy: -499.488 where: short stacking energy: -179.643 Base-Backbone interact. energy: -2.648 local terms energy: -209.141762 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -646.437630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.437630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.767071 (E_RNA) where: Base-Base interactions energy: -471.990 where: short stacking energy: -176.263 Base-Backbone interact. energy: 0.596 local terms energy: -184.373450 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 9.329 (S_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: 257 Temperature: 1.221429 Total energy: -655.760148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.760148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.561488 (E_RNA) where: Base-Base interactions energy: -459.903 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.597 local terms energy: -205.061077 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 9.801 (S_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: 257 Temperature: 1.285714 Total energy: -624.521293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.521293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.781314 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -150.545 Base-Backbone interact. energy: -1.650 local terms energy: -194.400995 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -486.820612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.820612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.142626 (E_RNA) where: Base-Base interactions energy: -358.015 where: short stacking energy: -132.710 Base-Backbone interact. energy: -2.812 local terms energy: -138.315793 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 12.322 (S_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: 258 Temperature: 0.900000 Total energy: -828.236059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.236059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.027368 (E_RNA) where: Base-Base interactions energy: -586.109 where: short stacking energy: -217.988 Base-Backbone interact. energy: 0.938 local terms energy: -243.856385 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -60.647 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -809.169621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.169621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.949834 (E_RNA) where: Base-Base interactions energy: -585.306 where: short stacking energy: -215.068 Base-Backbone interact. energy: 0.857 local terms energy: -232.501168 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -780.846428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.846428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.351225 (E_RNA) where: Base-Base interactions energy: -553.263 where: short stacking energy: -207.949 Base-Backbone interact. energy: -1.679 local terms energy: -228.409648 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 2.505 (S_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: 258 Temperature: 1.092857 Total energy: -737.519344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.519344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.168560 (E_RNA) where: Base-Base interactions energy: -527.032 where: short stacking energy: -194.126 Base-Backbone interact. energy: 0.335 local terms energy: -216.471575 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -664.800414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.800414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.486283 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -183.553 Base-Backbone interact. energy: -1.790 local terms energy: -190.831424 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -649.088415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.088415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.478854 (E_RNA) where: Base-Base interactions energy: -480.195 where: short stacking energy: -182.749 Base-Backbone interact. energy: -0.775 local terms energy: -177.508314 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 9.390 (S_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: 258 Temperature: 1.285714 Total energy: -617.935503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.935503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.060768 (E_RNA) where: Base-Base interactions energy: -443.957 where: short stacking energy: -160.881 Base-Backbone interact. energy: -2.634 local terms energy: -186.469499 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 15.125 (S_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: 1.350000 Total energy: -518.318465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.318465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127909 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -151.854 Base-Backbone interact. energy: 0.776 local terms energy: -157.089043 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -845.451569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.451569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.082509 (E_RNA) where: Base-Base interactions energy: -609.661 where: short stacking energy: -213.722 Base-Backbone interact. energy: -0.884 local terms energy: -235.536740 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -812.273238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.273238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.163533 (E_RNA) where: Base-Base interactions energy: -589.325 where: short stacking energy: -215.122 Base-Backbone interact. energy: -0.106 local terms energy: -229.732850 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -769.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.416648 (E_RNA) where: Base-Base interactions energy: -545.367 where: short stacking energy: -195.715 Base-Backbone interact. energy: 0.014 local terms energy: -228.063660 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -714.839089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.839089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388282 (E_RNA) where: Base-Base interactions energy: -527.179 where: short stacking energy: -186.073 Base-Backbone interact. energy: -2.293 local terms energy: -189.915882 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -680.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.264518 (E_RNA) where: Base-Base interactions energy: -490.612 where: short stacking energy: -183.917 Base-Backbone interact. energy: 1.369 local terms energy: -195.021895 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -625.452611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.452611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.262245 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.205 local terms energy: -194.803899 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -572.823151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543780 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.491 local terms energy: -170.965766 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -538.042592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759983 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -141.774 Base-Backbone interact. energy: 3.371 local terms energy: -161.973794 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -837.298901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.298901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.145448 (E_RNA) where: Base-Base interactions energy: -593.669 where: short stacking energy: -224.215 Base-Backbone interact. energy: -1.164 local terms energy: -249.313102 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 6.847 (S_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: 260 Temperature: 0.964286 Total energy: -827.772554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.772554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.718454 (E_RNA) where: Base-Base interactions energy: -600.066 where: short stacking energy: -210.608 Base-Backbone interact. energy: -2.408 local terms energy: -226.244613 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -768.006458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.006458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.607291 (E_RNA) where: Base-Base interactions energy: -531.797 where: short stacking energy: -192.045 Base-Backbone interact. energy: -1.298 local terms energy: -237.512554 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -757.346016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.346016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.779024 (E_RNA) where: Base-Base interactions energy: -541.772 where: short stacking energy: -213.953 Base-Backbone interact. energy: -2.573 local terms energy: -217.434114 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -657.736981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.736981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.922653 (E_RNA) where: Base-Base interactions energy: -472.390 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.620 local terms energy: -190.913298 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -610.841965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.841965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.699866 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -157.299 Base-Backbone interact. energy: 1.111 local terms energy: -171.926853 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 4.858 (S_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: 260 Temperature: 1.285714 Total energy: -564.735744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981440 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.983 local terms energy: -177.747384 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 9.246 (S_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: 260 Temperature: 1.350000 Total energy: -556.749955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844396 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.260 local terms energy: -157.870965 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -839.794548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.794548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.617874 (E_RNA) where: Base-Base interactions energy: -598.144 where: short stacking energy: -230.551 Base-Backbone interact. energy: -1.951 local terms energy: -247.522890 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 7.823 (S_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: 261 Temperature: 0.964286 Total energy: -828.464105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.464105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.154150 (E_RNA) where: Base-Base interactions energy: -603.021 where: short stacking energy: -219.325 Base-Backbone interact. energy: -1.045 local terms energy: -225.087468 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -772.991295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.991295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.582361 (E_RNA) where: Base-Base interactions energy: -561.164 where: short stacking energy: -189.207 Base-Backbone interact. energy: 0.533 local terms energy: -214.951233 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 2.591 (S_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: 261 Temperature: 1.092857 Total energy: -737.009505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.009505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.288501 (E_RNA) where: Base-Base interactions energy: -538.376 where: short stacking energy: -196.937 Base-Backbone interact. energy: -1.910 local terms energy: -201.002647 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -659.622851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.622851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.297170 (E_RNA) where: Base-Base interactions energy: -462.900 where: short stacking energy: -173.995 Base-Backbone interact. energy: -2.608 local terms energy: -198.789210 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -619.051257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.051257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.364617 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.232 local terms energy: -185.345325 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 6.313 (S_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: 261 Temperature: 1.285714 Total energy: -581.077769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458477 (E_RNA) where: Base-Base interactions energy: -406.185 where: short stacking energy: -156.148 Base-Backbone interact. energy: -1.865 local terms energy: -177.408531 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -583.897636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640815 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.612 local terms energy: -163.750655 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 12.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -828.843231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.843231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.343396 (E_RNA) where: Base-Base interactions energy: -588.647 where: short stacking energy: -226.415 Base-Backbone interact. energy: -1.274 local terms energy: -239.422523 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -799.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.880409 (E_RNA) where: Base-Base interactions energy: -572.493 where: short stacking energy: -227.487 Base-Backbone interact. energy: -1.417 local terms energy: -232.970105 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -774.432600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.432600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.546666 (E_RNA) where: Base-Base interactions energy: -539.814 where: short stacking energy: -203.332 Base-Backbone interact. energy: -0.717 local terms energy: -238.015785 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 4.114 (S_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: 262 Temperature: 1.092857 Total energy: -739.619238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.619238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.457717 (E_RNA) where: Base-Base interactions energy: -550.282 where: short stacking energy: -194.331 Base-Backbone interact. energy: 5.214 local terms energy: -197.389207 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -692.283685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.283685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.674227 (E_RNA) where: Base-Base interactions energy: -486.537 where: short stacking energy: -183.616 Base-Backbone interact. energy: -0.659 local terms energy: -211.479067 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -617.221068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.221068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.693331 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -148.303 Base-Backbone interact. energy: 0.405 local terms energy: -187.225495 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 4.472 (S_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: 262 Temperature: 1.285714 Total energy: -573.229756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631852 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -142.511 Base-Backbone interact. energy: 2.633 local terms energy: -189.977735 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 11.402 (S_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: 262 Temperature: 1.350000 Total energy: -546.306925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547060 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -143.700 Base-Backbone interact. energy: 3.738 local terms energy: -170.094250 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -833.865839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.865839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.243483 (E_RNA) where: Base-Base interactions energy: -585.367 where: short stacking energy: -219.123 Base-Backbone interact. energy: -2.219 local terms energy: -246.657159 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -807.845691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.845691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.634274 (E_RNA) where: Base-Base interactions energy: -572.989 where: short stacking energy: -213.412 Base-Backbone interact. energy: -2.697 local terms energy: -240.947819 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -751.300463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.245133 (E_RNA) where: Base-Base interactions energy: -534.971 where: short stacking energy: -208.491 Base-Backbone interact. energy: -1.795 local terms energy: -222.479440 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 7.945 (S_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: 263 Temperature: 1.092857 Total energy: -722.673155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.673155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.215785 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -185.658 Base-Backbone interact. energy: -2.614 local terms energy: -199.540504 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -694.782372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.782372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.415370 (E_RNA) where: Base-Base interactions energy: -501.800 where: short stacking energy: -195.448 Base-Backbone interact. energy: 4.249 local terms energy: -207.864608 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -649.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.041926 (E_RNA) where: Base-Base interactions energy: -460.628 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.924 local terms energy: -194.490003 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -578.666177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476443 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -146.127 Base-Backbone interact. energy: -2.548 local terms energy: -165.644144 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 7.810 (S_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: 263 Temperature: 1.350000 Total energy: -538.731441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161084 (E_RNA) where: Base-Base interactions energy: -380.634 where: short stacking energy: -147.647 Base-Backbone interact. energy: 0.109 local terms energy: -166.635733 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 8.430 (S_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: 264 Temperature: 0.900000 Total energy: -841.995527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.995527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.672931 (E_RNA) where: Base-Base interactions energy: -592.519 where: short stacking energy: -218.933 Base-Backbone interact. energy: -2.409 local terms energy: -247.745180 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -814.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.581562 (E_RNA) where: Base-Base interactions energy: -594.558 where: short stacking energy: -228.209 Base-Backbone interact. energy: 1.940 local terms energy: -229.963849 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -730.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490295 (E_RNA) where: Base-Base interactions energy: -534.213 where: short stacking energy: -190.799 Base-Backbone interact. energy: -1.230 local terms energy: -200.047850 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -739.867881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.867881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.274490 (E_RNA) where: Base-Base interactions energy: -525.563 where: short stacking energy: -203.176 Base-Backbone interact. energy: -1.577 local terms energy: -219.134224 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -625.190241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.190241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.652824 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.403 local terms energy: -185.329137 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 6.463 (S_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: 264 Temperature: 1.221429 Total energy: -656.796671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.796671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.709288 (E_RNA) where: Base-Base interactions energy: -480.463 where: short stacking energy: -180.861 Base-Backbone interact. energy: -1.608 local terms energy: -184.637794 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -578.488482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884762 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -161.292 Base-Backbone interact. energy: 1.524 local terms energy: -161.463041 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 6.396 (S_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: 264 Temperature: 1.350000 Total energy: -529.143101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703063 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -137.791 Base-Backbone interact. energy: 1.621 local terms energy: -139.704453 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 9.560 (S_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: 265 Temperature: 0.900000 Total energy: -844.073284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.073284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.219347 (E_RNA) where: Base-Base interactions energy: -593.231 where: short stacking energy: -220.387 Base-Backbone interact. energy: 1.553 local terms energy: -253.541518 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -815.803639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.299999 (E_RNA) where: Base-Base interactions energy: -591.602 where: short stacking energy: -216.733 Base-Backbone interact. energy: -1.839 local terms energy: -228.858944 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -759.543760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.543760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.582546 (E_RNA) where: Base-Base interactions energy: -553.445 where: short stacking energy: -192.578 Base-Backbone interact. energy: 0.550 local terms energy: -212.687981 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -739.793627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.793627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.697784 (E_RNA) where: Base-Base interactions energy: -524.209 where: short stacking energy: -181.710 Base-Backbone interact. energy: -3.432 local terms energy: -215.056559 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -633.411579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.411579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.175575 (E_RNA) where: Base-Base interactions energy: -442.021 where: short stacking energy: -167.759 Base-Backbone interact. energy: -1.340 local terms energy: -196.814488 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -663.339383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.339383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.429133 (E_RNA) where: Base-Base interactions energy: -482.642 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.404 local terms energy: -188.382976 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -579.515648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980257 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -144.369 Base-Backbone interact. energy: 0.180 local terms energy: -176.465816 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 10.465 (S_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: 265 Temperature: 1.350000 Total energy: -553.561482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935200 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.766 local terms energy: -157.759069 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -810.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.790812 (E_RNA) where: Base-Base interactions energy: -590.269 where: short stacking energy: -215.335 Base-Backbone interact. energy: 2.865 local terms energy: -229.387563 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -815.971136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.971136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.374902 (E_RNA) where: Base-Base interactions energy: -588.006 where: short stacking energy: -225.537 Base-Backbone interact. energy: -1.313 local terms energy: -227.055514 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -790.627917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.627917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.680628 (E_RNA) where: Base-Base interactions energy: -558.165 where: short stacking energy: -192.010 Base-Backbone interact. energy: -2.504 local terms energy: -235.012085 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -746.095850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.095850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.395636 (E_RNA) where: Base-Base interactions energy: -532.991 where: short stacking energy: -200.113 Base-Backbone interact. energy: -1.418 local terms energy: -219.986581 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -686.651580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.651580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.145196 (E_RNA) where: Base-Base interactions energy: -484.506 where: short stacking energy: -201.422 Base-Backbone interact. energy: -1.825 local terms energy: -206.814447 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -629.877397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.231965 (E_RNA) where: Base-Base interactions energy: -463.494 where: short stacking energy: -180.563 Base-Backbone interact. energy: -2.243 local terms energy: -173.495145 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 9.355 (S_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: 266 Temperature: 1.285714 Total energy: -579.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542735 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -145.479 Base-Backbone interact. energy: -1.487 local terms energy: -172.533180 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 14.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -539.280144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910493 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.459 local terms energy: -164.244813 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -799.288421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.288421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.680121 (E_RNA) where: Base-Base interactions energy: -596.956 where: short stacking energy: -214.347 Base-Backbone interact. energy: -2.660 local terms energy: -205.063567 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -824.463791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.463791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.980637 (E_RNA) where: Base-Base interactions energy: -581.169 where: short stacking energy: -212.160 Base-Backbone interact. energy: -2.907 local terms energy: -241.905151 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -764.102835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.102835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.012807 (E_RNA) where: Base-Base interactions energy: -565.425 where: short stacking energy: -207.351 Base-Backbone interact. energy: -0.318 local terms energy: -203.270241 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -738.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.858171 (E_RNA) where: Base-Base interactions energy: -527.570 where: short stacking energy: -201.399 Base-Backbone interact. energy: 0.091 local terms energy: -214.379244 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -683.426310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.426310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.257367 (E_RNA) where: Base-Base interactions energy: -489.494 where: short stacking energy: -194.377 Base-Backbone interact. energy: -0.649 local terms energy: -200.114159 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 6.831 (S_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: 267 Temperature: 1.221429 Total energy: -593.331678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893208 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -150.878 Base-Backbone interact. energy: -1.138 local terms energy: -172.436239 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -605.305298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.475290 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -154.482 Base-Backbone interact. energy: -1.881 local terms energy: -189.637433 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -534.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895200 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.992 local terms energy: -176.883136 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 17.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -842.448858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.448858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.140517 (E_RNA) where: Base-Base interactions energy: -596.191 where: short stacking energy: -220.494 Base-Backbone interact. energy: -2.054 local terms energy: -244.895306 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -802.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.209912 (E_RNA) where: Base-Base interactions energy: -583.281 where: short stacking energy: -208.323 Base-Backbone interact. energy: -0.674 local terms energy: -226.254689 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -790.111030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.111030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.413261 (E_RNA) where: Base-Base interactions energy: -565.306 where: short stacking energy: -201.077 Base-Backbone interact. energy: -2.044 local terms energy: -229.062884 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -728.559219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.559219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.563846 (E_RNA) where: Base-Base interactions energy: -523.341 where: short stacking energy: -183.181 Base-Backbone interact. energy: -1.131 local terms energy: -211.091309 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -673.556770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.556770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.827680 (E_RNA) where: Base-Base interactions energy: -464.768 where: short stacking energy: -177.560 Base-Backbone interact. energy: -0.870 local terms energy: -218.189370 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 10.271 (S_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: 268 Temperature: 1.221429 Total energy: -608.619661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774576 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.098 local terms energy: -165.324484 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -612.815566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.815566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.729163 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -165.400 Base-Backbone interact. energy: -1.567 local terms energy: -179.496506 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -551.905336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674492 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -144.742 Base-Backbone interact. energy: 0.036 local terms energy: -163.641937 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -862.904480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.904480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.550674 (E_RNA) where: Base-Base interactions energy: -610.193 where: short stacking energy: -231.959 Base-Backbone interact. energy: -4.992 local terms energy: -249.365383 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -808.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.699180 (E_RNA) where: Base-Base interactions energy: -592.373 where: short stacking energy: -215.523 Base-Backbone interact. energy: -2.089 local terms energy: -223.237092 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -783.041203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.041203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.135982 (E_RNA) where: Base-Base interactions energy: -546.763 where: short stacking energy: -204.671 Base-Backbone interact. energy: 0.109 local terms energy: -240.482262 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 4.095 (S_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: 269 Temperature: 1.092857 Total energy: -695.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.498870 (E_RNA) where: Base-Base interactions energy: -512.407 where: short stacking energy: -178.367 Base-Backbone interact. energy: -1.932 local terms energy: -185.159261 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -662.694859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.694859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.604652 (E_RNA) where: Base-Base interactions energy: -499.264 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.890 local terms energy: -168.451349 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -618.466692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.466692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.272717 (E_RNA) where: Base-Base interactions energy: -450.402 where: short stacking energy: -161.638 Base-Backbone interact. energy: 3.832 local terms energy: -176.701903 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 4.806 (S_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: 269 Temperature: 1.285714 Total energy: -582.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256890 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -152.750 Base-Backbone interact. energy: 0.652 local terms energy: -174.787210 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 12.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -560.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.326941 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.939 local terms energy: -178.473772 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -811.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.903390 (E_RNA) where: Base-Base interactions energy: -566.749 where: short stacking energy: -207.214 Base-Backbone interact. energy: -1.714 local terms energy: -244.440695 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -799.831978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.831978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.926212 (E_RNA) where: Base-Base interactions energy: -583.924 where: short stacking energy: -210.793 Base-Backbone interact. energy: -2.511 local terms energy: -222.491418 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -769.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.553811 (E_RNA) where: Base-Base interactions energy: -543.611 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.589 local terms energy: -227.353390 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -56.771 Dist. restrs. and SS energy: 3.498 (S_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: 270 Temperature: 1.092857 Total energy: -729.365026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.365026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.696887 (E_RNA) where: Base-Base interactions energy: -512.877 where: short stacking energy: -171.218 Base-Backbone interact. energy: -2.628 local terms energy: -218.191874 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -631.829836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.829836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.715612 (E_RNA) where: Base-Base interactions energy: -475.163 where: short stacking energy: -168.955 Base-Backbone interact. energy: -1.753 local terms energy: -160.798868 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 5.886 (S_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: 270 Temperature: 1.221429 Total energy: -643.688764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.688764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.118585 (E_RNA) where: Base-Base interactions energy: -459.244 where: short stacking energy: -177.534 Base-Backbone interact. energy: -1.455 local terms energy: -189.420050 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 6.430 (S_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: 270 Temperature: 1.285714 Total energy: -573.579459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109011 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -136.630 Base-Backbone interact. energy: -1.299 local terms energy: -196.042552 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 13.530 (S_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: 270 Temperature: 1.350000 Total energy: -581.277605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519735 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -156.551 Base-Backbone interact. energy: 0.562 local terms energy: -167.254597 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 12.242 (S_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: 271 Temperature: 0.900000 Total energy: -831.564746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.564746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.228364 (E_RNA) where: Base-Base interactions energy: -589.126 where: short stacking energy: -207.423 Base-Backbone interact. energy: -1.360 local terms energy: -241.741609 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.664 (S_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: 271 Temperature: 0.964286 Total energy: -806.265745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.265745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.719553 (E_RNA) where: Base-Base interactions energy: -584.126 where: short stacking energy: -211.918 Base-Backbone interact. energy: 1.294 local terms energy: -229.887040 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -791.647849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.647849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.231676 (E_RNA) where: Base-Base interactions energy: -582.157 where: short stacking energy: -226.567 Base-Backbone interact. energy: -1.161 local terms energy: -217.914114 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -724.717378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.717378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.566730 (E_RNA) where: Base-Base interactions energy: -521.853 where: short stacking energy: -187.814 Base-Backbone interact. energy: 2.662 local terms energy: -209.375777 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -641.899746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.899746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.790925 (E_RNA) where: Base-Base interactions energy: -454.690 where: short stacking energy: -175.409 Base-Backbone interact. energy: -1.563 local terms energy: -196.537966 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 10.891 (S_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: 271 Temperature: 1.221429 Total energy: -627.284059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.284059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.742746 (E_RNA) where: Base-Base interactions energy: -445.920 where: short stacking energy: -168.439 Base-Backbone interact. energy: 1.444 local terms energy: -190.266614 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -555.360537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918811 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -136.232 Base-Backbone interact. energy: -2.246 local terms energy: -187.714603 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 9.558 (S_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: 271 Temperature: 1.350000 Total energy: -565.494026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565365 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -131.968 Base-Backbone interact. energy: -2.626 local terms energy: -183.115885 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 13.071 (S_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: 272 Temperature: 0.900000 Total energy: -854.091110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.091110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.806395 (E_RNA) where: Base-Base interactions energy: -619.192 where: short stacking energy: -225.883 Base-Backbone interact. energy: -1.734 local terms energy: -233.880227 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.715 (S_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: 272 Temperature: 0.964286 Total energy: -799.587406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.587406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.779424 (E_RNA) where: Base-Base interactions energy: -585.052 where: short stacking energy: -220.440 Base-Backbone interact. energy: 1.554 local terms energy: -221.281889 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -821.315941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.315941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.645713 (E_RNA) where: Base-Base interactions energy: -604.198 where: short stacking energy: -230.970 Base-Backbone interact. energy: 3.930 local terms energy: -229.377961 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 8.330 (S_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: 272 Temperature: 1.092857 Total energy: -733.560156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.560156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.534125 (E_RNA) where: Base-Base interactions energy: -551.501 where: short stacking energy: -192.721 Base-Backbone interact. energy: 2.240 local terms energy: -190.273419 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -668.662588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.662588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.873734 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.176 local terms energy: -209.300855 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -615.333709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.333709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.480997 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -162.862 Base-Backbone interact. energy: -2.029 local terms energy: -197.804726 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -594.678349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165947 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -157.024 Base-Backbone interact. energy: -1.043 local terms energy: -188.585791 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 16.488 (S_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: 272 Temperature: 1.350000 Total energy: -557.715644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775940 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -154.754 Base-Backbone interact. energy: -1.187 local terms energy: -171.969946 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -844.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.089781 (E_RNA) where: Base-Base interactions energy: -603.290 where: short stacking energy: -219.382 Base-Backbone interact. energy: -2.271 local terms energy: -239.528791 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -816.854106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.854106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.156892 (E_RNA) where: Base-Base interactions energy: -584.824 where: short stacking energy: -216.739 Base-Backbone interact. energy: -1.082 local terms energy: -239.251151 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -763.517416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.517416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.770597 (E_RNA) where: Base-Base interactions energy: -541.489 where: short stacking energy: -197.967 Base-Backbone interact. energy: 1.436 local terms energy: -226.717373 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 3.253 (S_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: 273 Temperature: 1.092857 Total energy: -735.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.214733 (E_RNA) where: Base-Base interactions energy: -548.271 where: short stacking energy: -197.567 Base-Backbone interact. energy: -1.073 local terms energy: -192.870237 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -660.394865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.394865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.899940 (E_RNA) where: Base-Base interactions energy: -464.393 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.440 local terms energy: -200.067632 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -653.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.972974 (E_RNA) where: Base-Base interactions energy: -504.479 where: short stacking energy: -171.269 Base-Backbone interact. energy: -1.071 local terms energy: -151.422956 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 3.560 (S_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: 273 Temperature: 1.285714 Total energy: -589.126808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750108 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -159.572 Base-Backbone interact. energy: -2.826 local terms energy: -200.274140 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 13.623 (S_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: 273 Temperature: 1.350000 Total energy: -555.581321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566922 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -142.250 Base-Backbone interact. energy: 3.233 local terms energy: -166.236145 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 9.986 (S_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: 274 Temperature: 0.900000 Total energy: -833.483528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.483528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.411974 (E_RNA) where: Base-Base interactions energy: -591.076 where: short stacking energy: -217.259 Base-Backbone interact. energy: -2.602 local terms energy: -240.733892 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -826.694517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.694517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.171618 (E_RNA) where: Base-Base interactions energy: -613.529 where: short stacking energy: -229.140 Base-Backbone interact. energy: -0.120 local terms energy: -221.522283 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -753.050268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.050268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.658850 (E_RNA) where: Base-Base interactions energy: -544.975 where: short stacking energy: -189.644 Base-Backbone interact. energy: -1.904 local terms energy: -212.779569 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -716.341921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.341921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.558426 (E_RNA) where: Base-Base interactions energy: -523.166 where: short stacking energy: -186.850 Base-Backbone interact. energy: -0.782 local terms energy: -195.610683 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -678.073141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.073141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.641819 (E_RNA) where: Base-Base interactions energy: -482.578 where: short stacking energy: -191.096 Base-Backbone interact. energy: -1.610 local terms energy: -199.453829 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -660.751691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.751691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.748824 (E_RNA) where: Base-Base interactions energy: -466.064 where: short stacking energy: -163.759 Base-Backbone interact. energy: -1.753 local terms energy: -200.931149 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -590.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420077 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.294 local terms energy: -186.346809 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 13.510 (S_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: 274 Temperature: 1.350000 Total energy: -553.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640037 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -153.770 Base-Backbone interact. energy: -1.807 local terms energy: -155.472843 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -832.310087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.872213 (E_RNA) where: Base-Base interactions energy: -593.833 where: short stacking energy: -213.313 Base-Backbone interact. energy: -2.944 local terms energy: -236.095279 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -806.436418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.436418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.208279 (E_RNA) where: Base-Base interactions energy: -582.132 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.828 local terms energy: -232.248310 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -744.137011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.137011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.178950 (E_RNA) where: Base-Base interactions energy: -533.209 where: short stacking energy: -205.766 Base-Backbone interact. energy: -3.241 local terms energy: -212.729710 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -731.901102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.901102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.857179 (E_RNA) where: Base-Base interactions energy: -532.327 where: short stacking energy: -195.057 Base-Backbone interact. energy: -1.657 local terms energy: -200.872377 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -673.898344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.898344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.897972 (E_RNA) where: Base-Base interactions energy: -477.507 where: short stacking energy: -180.142 Base-Backbone interact. energy: -1.790 local terms energy: -204.601104 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -602.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.480907 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -157.124 Base-Backbone interact. energy: -1.203 local terms energy: -180.236100 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 12.296 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -636.588378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.588378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.950745 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -172.316 Base-Backbone interact. energy: 3.571 local terms energy: -205.924636 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 7.362 (S_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: 275 Temperature: 1.350000 Total energy: -531.506008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423388 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -137.633 Base-Backbone interact. energy: -2.767 local terms energy: -148.123724 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 6.917 (S_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: 276 Temperature: 0.900000 Total energy: -836.730175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.730175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.930688 (E_RNA) where: Base-Base interactions energy: -600.379 where: short stacking energy: -217.319 Base-Backbone interact. energy: -0.610 local terms energy: -235.942388 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -815.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.407273 (E_RNA) where: Base-Base interactions energy: -595.225 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.185 local terms energy: -228.996607 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -749.741014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.741014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.021020 (E_RNA) where: Base-Base interactions energy: -539.439 where: short stacking energy: -192.408 Base-Backbone interact. energy: -0.495 local terms energy: -219.086881 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -735.689911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.973279 (E_RNA) where: Base-Base interactions energy: -512.886 where: short stacking energy: -197.103 Base-Backbone interact. energy: -2.455 local terms energy: -225.632873 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -659.836479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.836479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.902085 (E_RNA) where: Base-Base interactions energy: -465.067 where: short stacking energy: -184.259 Base-Backbone interact. energy: -1.177 local terms energy: -197.657909 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -612.007487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.007487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.579465 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -168.418 Base-Backbone interact. energy: -1.089 local terms energy: -196.831087 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -613.285431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.286894 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -167.196 Base-Backbone interact. energy: 1.331 local terms energy: -190.024832 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -477.969775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.226376 (E_RNA) where: Base-Base interactions energy: -358.037 where: short stacking energy: -121.368 Base-Backbone interact. energy: -3.364 local terms energy: -127.825330 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 11.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -849.093910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.093910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.846766 (E_RNA) where: Base-Base interactions energy: -592.115 where: short stacking energy: -228.734 Base-Backbone interact. energy: 0.073 local terms energy: -257.805292 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -827.509320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.509320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.685878 (E_RNA) where: Base-Base interactions energy: -596.554 where: short stacking energy: -222.974 Base-Backbone interact. energy: 0.313 local terms energy: -240.444775 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -748.858521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.858521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.348612 (E_RNA) where: Base-Base interactions energy: -529.547 where: short stacking energy: -196.103 Base-Backbone interact. energy: -1.294 local terms energy: -223.507177 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 5.490 (S_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: 277 Temperature: 1.092857 Total energy: -707.751778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.751778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.427099 (E_RNA) where: Base-Base interactions energy: -526.500 where: short stacking energy: -186.099 Base-Backbone interact. energy: 0.676 local terms energy: -185.602626 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -657.248398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.248398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.340168 (E_RNA) where: Base-Base interactions energy: -470.272 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.621 local terms energy: -192.446836 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -611.460837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.460837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.678965 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -153.563 Base-Backbone interact. energy: -1.359 local terms energy: -192.373109 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -612.010344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.741738 (E_RNA) where: Base-Base interactions energy: -455.717 where: short stacking energy: -177.364 Base-Backbone interact. energy: -0.354 local terms energy: -161.670536 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -521.887019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.887019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103709 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -137.389 Base-Backbone interact. energy: -1.654 local terms energy: -155.235606 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 14.217 (S_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: 278 Temperature: 0.900000 Total energy: -848.025956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.025956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.985204 (E_RNA) where: Base-Base interactions energy: -601.598 where: short stacking energy: -234.264 Base-Backbone interact. energy: -2.204 local terms energy: -245.183577 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -811.131356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.131356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.429253 (E_RNA) where: Base-Base interactions energy: -598.485 where: short stacking energy: -230.348 Base-Backbone interact. energy: 1.441 local terms energy: -221.385571 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -767.825496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.825496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.581613 (E_RNA) where: Base-Base interactions energy: -551.686 where: short stacking energy: -196.968 Base-Backbone interact. energy: 4.524 local terms energy: -223.419917 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 2.756 (S_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: 278 Temperature: 1.092857 Total energy: -710.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.468576 (E_RNA) where: Base-Base interactions energy: -509.355 where: short stacking energy: -187.897 Base-Backbone interact. energy: 0.723 local terms energy: -204.835857 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -663.178593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.178593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.961544 (E_RNA) where: Base-Base interactions energy: -474.062 where: short stacking energy: -168.327 Base-Backbone interact. energy: 0.326 local terms energy: -194.225897 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -593.819632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048025 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -161.608 Base-Backbone interact. energy: -1.820 local terms energy: -173.508406 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 15.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -608.757370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.980766 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.554 local terms energy: -170.954039 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 3.223 (S_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: 1.350000 Total energy: -530.168520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228081 (E_RNA) where: Base-Base interactions energy: -380.982 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.012 local terms energy: -157.233854 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -828.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.666362 (E_RNA) where: Base-Base interactions energy: -589.914 where: short stacking energy: -224.886 Base-Backbone interact. energy: -0.299 local terms energy: -239.452542 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -798.765857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.765857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.318109 (E_RNA) where: Base-Base interactions energy: -595.434 where: short stacking energy: -225.787 Base-Backbone interact. energy: 2.319 local terms energy: -214.202941 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -753.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.321926 (E_RNA) where: Base-Base interactions energy: -531.148 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.161 local terms energy: -225.013780 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -710.282272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.282272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.706846 (E_RNA) where: Base-Base interactions energy: -500.902 where: short stacking energy: -189.245 Base-Backbone interact. energy: -0.264 local terms energy: -211.541010 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -673.365769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.365769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.567149 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -187.258 Base-Backbone interact. energy: -0.718 local terms energy: -212.322920 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -631.557480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.557480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.445718 (E_RNA) where: Base-Base interactions energy: -454.566 where: short stacking energy: -138.869 Base-Backbone interact. energy: -1.774 local terms energy: -183.105698 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -597.932654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.932654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986461 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.399 local terms energy: -179.096036 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -522.433209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.433209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848062 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -138.144 Base-Backbone interact. energy: 4.325 local terms energy: -175.962518 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 20.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -832.998663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.998663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.013503 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.282 local terms energy: -239.880931 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -849.919019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.919019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.008964 (E_RNA) where: Base-Base interactions energy: -614.935 where: short stacking energy: -222.619 Base-Backbone interact. energy: -2.384 local terms energy: -233.689128 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -786.357447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.357447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.363098 (E_RNA) where: Base-Base interactions energy: -549.038 where: short stacking energy: -197.771 Base-Backbone interact. energy: 0.137 local terms energy: -241.462071 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -714.104268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.104268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.419289 (E_RNA) where: Base-Base interactions energy: -513.525 where: short stacking energy: -180.126 Base-Backbone interact. energy: 1.242 local terms energy: -206.136476 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -657.058358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.058358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.185246 (E_RNA) where: Base-Base interactions energy: -475.447 where: short stacking energy: -188.554 Base-Backbone interact. energy: -2.395 local terms energy: -188.342768 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 9.127 (S_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: 280 Temperature: 1.221429 Total energy: -610.444454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.893588 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -160.605 Base-Backbone interact. energy: -2.383 local terms energy: -198.137621 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -599.355712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.786220 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -179.182 Base-Backbone interact. energy: 1.146 local terms energy: -165.294566 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 10.431 (S_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: 280 Temperature: 1.350000 Total energy: -502.431593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.431593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603646 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -117.805 Base-Backbone interact. energy: 1.506 local terms energy: -177.061657 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -823.063184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.063184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.292964 (E_RNA) where: Base-Base interactions energy: -603.770 where: short stacking energy: -227.882 Base-Backbone interact. energy: 0.657 local terms energy: -228.180421 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 8.230 (S_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: 281 Temperature: 0.964286 Total energy: -815.700435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.700435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.628394 (E_RNA) where: Base-Base interactions energy: -585.161 where: short stacking energy: -217.978 Base-Backbone interact. energy: -2.237 local terms energy: -230.230767 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -63.004 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -779.708420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.536610 (E_RNA) where: Base-Base interactions energy: -552.483 where: short stacking energy: -210.927 Base-Backbone interact. energy: -1.176 local terms energy: -230.877139 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -719.992753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.992753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.183761 (E_RNA) where: Base-Base interactions energy: -520.352 where: short stacking energy: -187.398 Base-Backbone interact. energy: -2.521 local terms energy: -201.310267 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -633.478334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.478334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.924183 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -156.597 Base-Backbone interact. energy: 0.557 local terms energy: -188.885140 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -615.820972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.820972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.353887 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.338 local terms energy: -173.749003 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -605.130144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.728901 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.452 local terms energy: -195.896006 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 14.599 (S_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: 1.350000 Total energy: -543.442682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.540141 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.628 local terms energy: -167.561240 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -828.906923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.906923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.678739 (E_RNA) where: Base-Base interactions energy: -603.428 where: short stacking energy: -229.520 Base-Backbone interact. energy: 0.040 local terms energy: -235.291305 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -816.760675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.760675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.815957 (E_RNA) where: Base-Base interactions energy: -577.188 where: short stacking energy: -211.888 Base-Backbone interact. energy: -1.872 local terms energy: -238.755993 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -771.617363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.617363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.066531 (E_RNA) where: Base-Base interactions energy: -550.986 where: short stacking energy: -207.613 Base-Backbone interact. energy: -2.094 local terms energy: -222.987083 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 4.449 (S_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: 1.092857 Total energy: -706.146812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.461519 (E_RNA) where: Base-Base interactions energy: -514.438 where: short stacking energy: -184.931 Base-Backbone interact. energy: -4.006 local terms energy: -192.017601 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -639.908281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.908281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.092030 (E_RNA) where: Base-Base interactions energy: -449.309 where: short stacking energy: -164.821 Base-Backbone interact. energy: -1.032 local terms energy: -196.751114 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -628.048040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.048040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.774488 (E_RNA) where: Base-Base interactions energy: -450.646 where: short stacking energy: -155.562 Base-Backbone interact. energy: 0.174 local terms energy: -184.302188 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 6.726 (S_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: 282 Temperature: 1.285714 Total energy: -600.203183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.204541 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -158.505 Base-Backbone interact. energy: -3.978 local terms energy: -163.495869 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -579.446829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223378 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.047 local terms energy: -165.746276 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -819.928409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.928409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.357193 (E_RNA) where: Base-Base interactions energy: -592.833 where: short stacking energy: -235.748 Base-Backbone interact. energy: -0.095 local terms energy: -235.429109 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -827.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.454683 (E_RNA) where: Base-Base interactions energy: -583.448 where: short stacking energy: -213.828 Base-Backbone interact. energy: -1.331 local terms energy: -243.675944 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -782.889309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.889309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.800082 (E_RNA) where: Base-Base interactions energy: -549.977 where: short stacking energy: -204.237 Base-Backbone interact. energy: -2.010 local terms energy: -234.812879 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 3.911 (S_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: 1.092857 Total energy: -728.866336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.866336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.170761 (E_RNA) where: Base-Base interactions energy: -517.828 where: short stacking energy: -204.712 Base-Backbone interact. energy: -3.309 local terms energy: -211.034096 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -652.813063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.813063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.170708 (E_RNA) where: Base-Base interactions energy: -456.542 where: short stacking energy: -179.018 Base-Backbone interact. energy: 0.781 local terms energy: -199.408868 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -614.379124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.690569 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -160.277 Base-Backbone interact. energy: -1.604 local terms energy: -175.519912 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 7.311 (S_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: 283 Temperature: 1.285714 Total energy: -603.259934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.727242 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -157.430 Base-Backbone interact. energy: 1.592 local terms energy: -177.665581 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 12.467 (S_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: 283 Temperature: 1.350000 Total energy: -563.873556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954750 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -130.403 Base-Backbone interact. energy: -1.483 local terms energy: -180.536278 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 8.081 (S_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: 284 Temperature: 0.900000 Total energy: -848.951646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.951646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.908093 (E_RNA) where: Base-Base interactions energy: -612.438 where: short stacking energy: -217.838 Base-Backbone interact. energy: -4.016 local terms energy: -233.453470 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -787.975096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.975096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.125372 (E_RNA) where: Base-Base interactions energy: -566.402 where: short stacking energy: -217.899 Base-Backbone interact. energy: -0.923 local terms energy: -229.800685 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -794.259917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.259917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.611607 (E_RNA) where: Base-Base interactions energy: -564.666 where: short stacking energy: -210.262 Base-Backbone interact. energy: -2.299 local terms energy: -230.646640 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 3.352 (S_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: 1.092857 Total energy: -708.769099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.769099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.083415 (E_RNA) where: Base-Base interactions energy: -520.481 where: short stacking energy: -184.409 Base-Backbone interact. energy: -1.191 local terms energy: -191.411119 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -661.842388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.842388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.148710 (E_RNA) where: Base-Base interactions energy: -477.979 where: short stacking energy: -185.849 Base-Backbone interact. energy: -0.592 local terms energy: -187.578207 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -631.805949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.805949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.379723 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -156.141 Base-Backbone interact. energy: 1.640 local terms energy: -194.543518 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -573.091049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245256 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -148.031 Base-Backbone interact. energy: -2.376 local terms energy: -161.488301 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -557.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304759 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -151.139 Base-Backbone interact. energy: 1.692 local terms energy: -158.592517 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 20.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -851.559983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.559983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.674129 (E_RNA) where: Base-Base interactions energy: -619.007 where: short stacking energy: -221.288 Base-Backbone interact. energy: -2.450 local terms energy: -231.217027 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -812.230590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.230590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.360744 (E_RNA) where: Base-Base interactions energy: -561.973 where: short stacking energy: -207.549 Base-Backbone interact. energy: -4.246 local terms energy: -252.141990 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -783.093617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.093617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.118970 (E_RNA) where: Base-Base interactions energy: -577.081 where: short stacking energy: -227.722 Base-Backbone interact. energy: -0.764 local terms energy: -215.273701 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -718.944282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.944282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.906330 (E_RNA) where: Base-Base interactions energy: -506.901 where: short stacking energy: -177.885 Base-Backbone interact. energy: 5.183 local terms energy: -221.188456 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -645.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.433493 (E_RNA) where: Base-Base interactions energy: -455.983 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.926 local terms energy: -195.523881 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -627.805213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.805213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.943138 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -162.496 Base-Backbone interact. energy: -1.224 local terms energy: -191.494482 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -569.048381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684163 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -141.527 Base-Backbone interact. energy: -1.304 local terms energy: -181.558788 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -569.584984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463504 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -150.263 Base-Backbone interact. energy: -1.049 local terms energy: -192.537854 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 6.879 (S_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: 286 Temperature: 0.900000 Total energy: -826.777484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.777484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.630378 (E_RNA) where: Base-Base interactions energy: -587.998 where: short stacking energy: -213.519 Base-Backbone interact. energy: -2.435 local terms energy: -237.196985 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.853 (S_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: 286 Temperature: 0.964286 Total energy: -797.755912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.755912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.329408 (E_RNA) where: Base-Base interactions energy: -558.678 where: short stacking energy: -206.295 Base-Backbone interact. energy: -1.278 local terms energy: -243.373677 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -777.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.819280 (E_RNA) where: Base-Base interactions energy: -555.672 where: short stacking energy: -215.505 Base-Backbone interact. energy: 0.282 local terms energy: -231.429446 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -719.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.591289 (E_RNA) where: Base-Base interactions energy: -538.614 where: short stacking energy: -193.223 Base-Backbone interact. energy: -0.709 local terms energy: -184.269003 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -647.360292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.360292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.781875 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -170.750 Base-Backbone interact. energy: -2.797 local terms energy: -186.064249 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -637.977284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.977284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.574143 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -177.188 Base-Backbone interact. energy: -1.866 local terms energy: -200.073130 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 6.597 (S_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: 286 Temperature: 1.285714 Total energy: -571.222738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508202 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -152.359 Base-Backbone interact. energy: -2.065 local terms energy: -192.055960 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 19.285 (S_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: 286 Temperature: 1.350000 Total energy: -559.256250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892134 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -140.041 Base-Backbone interact. energy: 2.491 local terms energy: -168.068765 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 8.636 (S_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: 287 Temperature: 0.900000 Total energy: -811.178160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.025889 (E_RNA) where: Base-Base interactions energy: -570.737 where: short stacking energy: -209.552 Base-Backbone interact. energy: -1.807 local terms energy: -240.481259 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 1.848 (S_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: 287 Temperature: 0.964286 Total energy: -819.012764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.012764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.615692 (E_RNA) where: Base-Base interactions energy: -581.546 where: short stacking energy: -210.858 Base-Backbone interact. energy: -0.349 local terms energy: -243.720464 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -782.404052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.404052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.119012 (E_RNA) where: Base-Base interactions energy: -585.576 where: short stacking energy: -217.504 Base-Backbone interact. energy: 0.307 local terms energy: -205.849982 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -724.573854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.573854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.900458 (E_RNA) where: Base-Base interactions energy: -515.125 where: short stacking energy: -184.254 Base-Backbone interact. energy: -1.962 local terms energy: -212.813098 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -645.566531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.566531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.129728 (E_RNA) where: Base-Base interactions energy: -451.396 where: short stacking energy: -151.262 Base-Backbone interact. energy: -2.659 local terms energy: -202.075124 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -641.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.889276 (E_RNA) where: Base-Base interactions energy: -451.160 where: short stacking energy: -173.001 Base-Backbone interact. energy: -2.319 local terms energy: -191.409952 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 3.591 (S_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: 287 Temperature: 1.285714 Total energy: -564.330082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.330082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612879 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.347 local terms energy: -173.643010 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 15.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -574.339711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459391 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -157.753 Base-Backbone interact. energy: -1.282 local terms energy: -195.193321 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -830.804037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.804037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.164914 (E_RNA) where: Base-Base interactions energy: -588.518 where: short stacking energy: -219.468 Base-Backbone interact. energy: -1.909 local terms energy: -240.737538 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.361 (S_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: 288 Temperature: 0.964286 Total energy: -801.876497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.876497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.844296 (E_RNA) where: Base-Base interactions energy: -562.936 where: short stacking energy: -219.947 Base-Backbone interact. energy: -3.153 local terms energy: -241.755511 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -779.661763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.661763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.116082 (E_RNA) where: Base-Base interactions energy: -563.374 where: short stacking energy: -219.489 Base-Backbone interact. energy: -0.404 local terms energy: -224.338030 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 8.454 (S_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: 288 Temperature: 1.092857 Total energy: -732.871945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.871945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.558850 (E_RNA) where: Base-Base interactions energy: -530.731 where: short stacking energy: -188.575 Base-Backbone interact. energy: -3.564 local terms energy: -203.263410 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -658.335705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.335705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.022595 (E_RNA) where: Base-Base interactions energy: -456.045 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.205 local terms energy: -206.772732 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -628.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.533798 (E_RNA) where: Base-Base interactions energy: -457.975 where: short stacking energy: -167.002 Base-Backbone interact. energy: -1.414 local terms energy: -172.145312 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 3.215 (S_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: 288 Temperature: 1.285714 Total energy: -595.488375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696528 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -150.999 Base-Backbone interact. energy: -1.434 local terms energy: -169.130005 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -583.575124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389933 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.942 local terms energy: -190.637797 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 13.815 (S_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: 289 Temperature: 0.900000 Total energy: -812.845016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.845016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.504933 (E_RNA) where: Base-Base interactions energy: -570.368 where: short stacking energy: -216.795 Base-Backbone interact. energy: -2.769 local terms energy: -240.367601 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.660 (S_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: 289 Temperature: 0.964286 Total energy: -796.916297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.916297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.843708 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -207.625 Base-Backbone interact. energy: -1.841 local terms energy: -240.937487 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -758.539694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.539694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.718789 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -216.134 Base-Backbone interact. energy: -1.228 local terms energy: -216.652060 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 8.179 (S_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: 289 Temperature: 1.092857 Total energy: -697.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.648773 (E_RNA) where: Base-Base interactions energy: -509.368 where: short stacking energy: -178.584 Base-Backbone interact. energy: 1.030 local terms energy: -193.310846 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -655.768048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.768048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.088161 (E_RNA) where: Base-Base interactions energy: -470.583 where: short stacking energy: -173.754 Base-Backbone interact. energy: -1.301 local terms energy: -194.204699 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 10.320 (S_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: 289 Temperature: 1.221429 Total energy: -612.802325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.802325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.146294 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -148.401 Base-Backbone interact. energy: -1.537 local terms energy: -172.751205 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 7.344 (S_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: 289 Temperature: 1.285714 Total energy: -612.492222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.492222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.157908 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -149.261 Base-Backbone interact. energy: 2.108 local terms energy: -175.111208 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -560.990852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599776 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -153.698 Base-Backbone interact. energy: -1.313 local terms energy: -144.979220 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 8.609 (S_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: -806.715791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.715791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.114013 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -224.964 Base-Backbone interact. energy: 0.719 local terms energy: -249.835748 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 5.398 (S_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: 290 Temperature: 0.964286 Total energy: -814.528897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.528897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.285389 (E_RNA) where: Base-Base interactions energy: -581.988 where: short stacking energy: -217.732 Base-Backbone interact. energy: -2.632 local terms energy: -230.665318 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -767.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.968373 (E_RNA) where: Base-Base interactions energy: -562.763 where: short stacking energy: -208.000 Base-Backbone interact. energy: -0.677 local terms energy: -210.528489 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 6.832 (S_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: 290 Temperature: 1.092857 Total energy: -700.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.516263 (E_RNA) where: Base-Base interactions energy: -508.885 where: short stacking energy: -189.078 Base-Backbone interact. energy: -3.697 local terms energy: -193.933465 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -684.402448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.402448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.097139 (E_RNA) where: Base-Base interactions energy: -493.082 where: short stacking energy: -172.990 Base-Backbone interact. energy: -2.257 local terms energy: -193.757655 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -608.434312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.888542 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.555 local terms energy: -192.149764 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 5.454 (S_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: 290 Temperature: 1.285714 Total energy: -611.028707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.028707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.401239 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -155.761 Base-Backbone interact. energy: -1.784 local terms energy: -176.334440 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -530.298265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.298265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.915015 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.382 local terms energy: -159.733239 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -824.904893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.904893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.275467 (E_RNA) where: Base-Base interactions energy: -579.929 where: short stacking energy: -224.096 Base-Backbone interact. energy: 0.486 local terms energy: -250.832095 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: 5.371 (S_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: 291 Temperature: 0.964286 Total energy: -814.828618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.269825 (E_RNA) where: Base-Base interactions energy: -571.658 where: short stacking energy: -207.191 Base-Backbone interact. energy: -2.671 local terms energy: -240.941090 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -785.204088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.204088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.799938 (E_RNA) where: Base-Base interactions energy: -563.495 where: short stacking energy: -208.010 Base-Backbone interact. energy: 0.756 local terms energy: -229.061559 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 6.596 (S_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: 291 Temperature: 1.092857 Total energy: -681.568256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.568256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.922768 (E_RNA) where: Base-Base interactions energy: -488.525 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.641 local terms energy: -197.757232 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 5.355 (S_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: 291 Temperature: 1.157143 Total energy: -695.362388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.362388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.676011 (E_RNA) where: Base-Base interactions energy: -483.351 where: short stacking energy: -180.752 Base-Backbone interact. energy: 0.381 local terms energy: -218.705626 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -610.150940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.150940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248211 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -162.053 Base-Backbone interact. energy: 0.648 local terms energy: -170.068274 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -563.072600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008918 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -150.139 Base-Backbone interact. energy: -1.921 local terms energy: -171.607023 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -557.449551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711141 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.567 local terms energy: -182.374571 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 10.262 (S_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: -821.007777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.007777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.842651 (E_RNA) where: Base-Base interactions energy: -591.135 where: short stacking energy: -224.616 Base-Backbone interact. energy: 0.171 local terms energy: -234.878384 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 4.835 (S_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: 292 Temperature: 0.964286 Total energy: -818.186166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.186166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.478762 (E_RNA) where: Base-Base interactions energy: -585.982 where: short stacking energy: -221.552 Base-Backbone interact. energy: -2.064 local terms energy: -230.433236 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -788.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.234749 (E_RNA) where: Base-Base interactions energy: -577.264 where: short stacking energy: -216.169 Base-Backbone interact. energy: 1.735 local terms energy: -221.706566 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 8.652 (S_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: 292 Temperature: 1.092857 Total energy: -670.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.493319 (E_RNA) where: Base-Base interactions energy: -483.616 where: short stacking energy: -164.377 Base-Backbone interact. energy: -2.299 local terms energy: -189.578000 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -691.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.765923 (E_RNA) where: Base-Base interactions energy: -488.318 where: short stacking energy: -187.243 Base-Backbone interact. energy: -3.010 local terms energy: -205.438174 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 5.255 (S_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: 292 Temperature: 1.221429 Total energy: -580.963690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147503 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -152.386 Base-Backbone interact. energy: -1.845 local terms energy: -173.644132 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 10.184 (S_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: 292 Temperature: 1.285714 Total energy: -595.795509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.427918 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.907 local terms energy: -192.293167 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -574.867675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399921 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -151.770 Base-Backbone interact. energy: 3.941 local terms energy: -157.179086 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 12.532 (S_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: -831.778112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.778112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.558110 (E_RNA) where: Base-Base interactions energy: -585.784 where: short stacking energy: -227.719 Base-Backbone interact. energy: -0.761 local terms energy: -249.013034 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 3.780 (S_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: 293 Temperature: 0.964286 Total energy: -803.704512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.704512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.211324 (E_RNA) where: Base-Base interactions energy: -571.231 where: short stacking energy: -221.815 Base-Backbone interact. energy: -2.919 local terms energy: -230.061006 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -785.509921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.509921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.101524 (E_RNA) where: Base-Base interactions energy: -577.406 where: short stacking energy: -212.879 Base-Backbone interact. energy: 1.084 local terms energy: -216.779506 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 7.592 (S_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: 293 Temperature: 1.092857 Total energy: -694.297426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.297426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.897688 (E_RNA) where: Base-Base interactions energy: -513.286 where: short stacking energy: -183.062 Base-Backbone interact. energy: 0.554 local terms energy: -187.165726 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -691.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648089 (E_RNA) where: Base-Base interactions energy: -492.934 where: short stacking energy: -185.720 Base-Backbone interact. energy: -1.317 local terms energy: -202.397241 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 5.603 (S_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: 293 Temperature: 1.221429 Total energy: -611.126232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.126232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633057 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.082 local terms energy: -197.458467 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 15.507 (S_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: 293 Temperature: 1.285714 Total energy: -575.832721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301690 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.768 local terms energy: -160.267396 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -545.590466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413110 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -140.318 Base-Backbone interact. energy: 2.559 local terms energy: -162.170859 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 11.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -820.499666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.499666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.201863 (E_RNA) where: Base-Base interactions energy: -574.706 where: short stacking energy: -213.443 Base-Backbone interact. energy: -1.743 local terms energy: -244.753293 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: 0.702 (S_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: 294 Temperature: 0.964286 Total energy: -796.769950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.769950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.583695 (E_RNA) where: Base-Base interactions energy: -574.027 where: short stacking energy: -224.393 Base-Backbone interact. energy: 10.948 local terms energy: -238.504689 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -779.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.993348 (E_RNA) where: Base-Base interactions energy: -558.566 where: short stacking energy: -220.463 Base-Backbone interact. energy: 2.333 local terms energy: -231.760338 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 8.697 (S_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: 294 Temperature: 1.092857 Total energy: -691.595566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.595566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.144897 (E_RNA) where: Base-Base interactions energy: -509.774 where: short stacking energy: -175.525 Base-Backbone interact. energy: -1.923 local terms energy: -184.447576 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 4.549 (S_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: 294 Temperature: 1.157143 Total energy: -677.725885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.725885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.487861 (E_RNA) where: Base-Base interactions energy: -477.349 where: short stacking energy: -169.735 Base-Backbone interact. energy: -2.677 local terms energy: -201.461562 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -626.451401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.451401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.096137 (E_RNA) where: Base-Base interactions energy: -461.353 where: short stacking energy: -163.573 Base-Backbone interact. energy: -2.534 local terms energy: -177.208957 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 14.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -584.473817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682186 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -151.474 Base-Backbone interact. energy: 1.208 local terms energy: -183.582711 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 13.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -553.982981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.982981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534784 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.374 local terms energy: -176.384323 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 10.552 (S_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: 295 Temperature: 0.900000 Total energy: -833.330972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.330972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.117117 (E_RNA) where: Base-Base interactions energy: -582.694 where: short stacking energy: -215.196 Base-Backbone interact. energy: -2.566 local terms energy: -248.856868 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -801.541269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.541269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.886015 (E_RNA) where: Base-Base interactions energy: -565.620 where: short stacking energy: -199.736 Base-Backbone interact. energy: -1.380 local terms energy: -241.885691 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -774.958739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.958739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.484064 (E_RNA) where: Base-Base interactions energy: -576.054 where: short stacking energy: -211.358 Base-Backbone interact. energy: 0.016 local terms energy: -206.446521 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 7.525 (S_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: 295 Temperature: 1.092857 Total energy: -707.183894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.183894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.771674 (E_RNA) where: Base-Base interactions energy: -514.910 where: short stacking energy: -180.012 Base-Backbone interact. energy: 2.849 local terms energy: -196.710736 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -686.458984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.458984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.886766 (E_RNA) where: Base-Base interactions energy: -491.583 where: short stacking energy: -177.899 Base-Backbone interact. energy: -1.471 local terms energy: -201.832778 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 8.428 (S_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: 295 Temperature: 1.221429 Total energy: -611.831625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.831625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197604 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.962 local terms energy: -171.105795 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 5.366 (S_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: 295 Temperature: 1.285714 Total energy: -589.223456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817858 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -155.111 Base-Backbone interact. energy: -1.916 local terms energy: -180.031678 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 14.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -549.197196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166280 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -143.536 Base-Backbone interact. energy: 0.439 local terms energy: -155.280854 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 11.969 (S_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: 296 Temperature: 0.900000 Total energy: -828.202793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.202793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.220783 (E_RNA) where: Base-Base interactions energy: -591.972 where: short stacking energy: -219.877 Base-Backbone interact. energy: -0.193 local terms energy: -237.055483 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -810.325769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.325769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.211919 (E_RNA) where: Base-Base interactions energy: -570.367 where: short stacking energy: -229.031 Base-Backbone interact. energy: 0.191 local terms energy: -245.035694 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -68.725 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -774.435908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.435908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.857957 (E_RNA) where: Base-Base interactions energy: -564.443 where: short stacking energy: -204.985 Base-Backbone interact. energy: 1.431 local terms energy: -219.845995 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -700.645358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.645358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.018498 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.448 local terms energy: -206.045303 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -677.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.383358 (E_RNA) where: Base-Base interactions energy: -481.166 where: short stacking energy: -172.002 Base-Backbone interact. energy: -2.988 local terms energy: -204.228945 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -625.846463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.846463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.856191 (E_RNA) where: Base-Base interactions energy: -455.355 where: short stacking energy: -170.023 Base-Backbone interact. energy: -2.411 local terms energy: -174.090228 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -583.222415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317485 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.002 local terms energy: -174.836080 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 16.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -539.989683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247376 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -139.247 Base-Backbone interact. energy: 0.154 local terms energy: -162.799923 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 16.258 (S_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: 297 Temperature: 0.900000 Total energy: -833.882622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.882622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.310678 (E_RNA) where: Base-Base interactions energy: -589.691 where: short stacking energy: -229.697 Base-Backbone interact. energy: -1.509 local terms energy: -243.109968 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 0.428 (S_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: 297 Temperature: 0.964286 Total energy: -810.091033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.091033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.937471 (E_RNA) where: Base-Base interactions energy: -573.639 where: short stacking energy: -217.671 Base-Backbone interact. energy: -3.719 local terms energy: -237.579188 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -770.859836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.859836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.726395 (E_RNA) where: Base-Base interactions energy: -568.420 where: short stacking energy: -206.525 Base-Backbone interact. energy: 0.319 local terms energy: -210.625330 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 7.867 (S_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: 297 Temperature: 1.092857 Total energy: -703.578780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.578780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.212340 (E_RNA) where: Base-Base interactions energy: -492.415 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.470 local terms energy: -213.327486 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -672.068974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.068974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.912936 (E_RNA) where: Base-Base interactions energy: -489.006 where: short stacking energy: -170.324 Base-Backbone interact. energy: 0.467 local terms energy: -192.374324 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 8.844 (S_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: 297 Temperature: 1.221429 Total energy: -647.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.214673 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -172.545 Base-Backbone interact. energy: -1.777 local terms energy: -189.388952 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -577.266868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018662 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -139.393 Base-Backbone interact. energy: -3.090 local terms energy: -158.877382 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -538.293157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.979395 (E_RNA) where: Base-Base interactions energy: -376.142 where: short stacking energy: -136.046 Base-Backbone interact. energy: 1.285 local terms energy: -175.122981 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -822.768763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.768763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.620506 (E_RNA) where: Base-Base interactions energy: -583.853 where: short stacking energy: -214.458 Base-Backbone interact. energy: -1.375 local terms energy: -238.392091 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.852 (S_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: 298 Temperature: 0.964286 Total energy: -789.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.394574 (E_RNA) where: Base-Base interactions energy: -553.602 where: short stacking energy: -216.354 Base-Backbone interact. energy: 0.108 local terms energy: -241.900473 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -761.564288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.564288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.827303 (E_RNA) where: Base-Base interactions energy: -551.273 where: short stacking energy: -197.771 Base-Backbone interact. energy: 0.120 local terms energy: -217.674031 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 7.263 (S_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: 298 Temperature: 1.092857 Total energy: -716.605135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.605135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.905417 (E_RNA) where: Base-Base interactions energy: -522.984 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.023 local terms energy: -195.898588 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -661.211235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.211235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.791763 (E_RNA) where: Base-Base interactions energy: -473.230 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.068 local terms energy: -196.493725 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 8.581 (S_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: 298 Temperature: 1.221429 Total energy: -643.074351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.074351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.900264 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -178.565 Base-Backbone interact. energy: -1.172 local terms energy: -179.100681 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 5.826 (S_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: 298 Temperature: 1.285714 Total energy: -589.768749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.622950 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -156.674 Base-Backbone interact. energy: -1.225 local terms energy: -179.274173 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -588.202875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844460 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -147.025 Base-Backbone interact. energy: -1.658 local terms energy: -160.157593 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -829.576040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.591157 (E_RNA) where: Base-Base interactions energy: -583.207 where: short stacking energy: -220.435 Base-Backbone interact. energy: -1.262 local terms energy: -246.121989 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -799.438500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.438500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.006880 (E_RNA) where: Base-Base interactions energy: -592.877 where: short stacking energy: -222.198 Base-Backbone interact. energy: 0.251 local terms energy: -214.381570 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -766.302210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.302210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.220215 (E_RNA) where: Base-Base interactions energy: -546.432 where: short stacking energy: -208.589 Base-Backbone interact. energy: -1.555 local terms energy: -224.233453 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -712.200637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.716882 (E_RNA) where: Base-Base interactions energy: -500.375 where: short stacking energy: -183.652 Base-Backbone interact. energy: -0.276 local terms energy: -215.065927 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -660.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.404619 (E_RNA) where: Base-Base interactions energy: -475.862 where: short stacking energy: -169.600 Base-Backbone interact. energy: -2.042 local terms energy: -189.500932 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -650.969890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.969890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.321763 (E_RNA) where: Base-Base interactions energy: -474.592 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.655 local terms energy: -182.074292 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 6.352 (S_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: 299 Temperature: 1.285714 Total energy: -545.469836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370689 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.750 local terms energy: -185.748650 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 14.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -576.404379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909666 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -166.139 Base-Backbone interact. energy: -1.189 local terms energy: -153.664963 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 7.505 (S_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: 300 Temperature: 0.900000 Total energy: -806.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.890871 (E_RNA) where: Base-Base interactions energy: -561.674 where: short stacking energy: -227.389 Base-Backbone interact. energy: -0.755 local terms energy: -244.461610 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -766.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.156269 (E_RNA) where: Base-Base interactions energy: -560.167 where: short stacking energy: -215.539 Base-Backbone interact. energy: -0.389 local terms energy: -215.600361 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -778.608019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.608019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.881290 (E_RNA) where: Base-Base interactions energy: -547.518 where: short stacking energy: -195.201 Base-Backbone interact. energy: -1.180 local terms energy: -235.183025 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -706.533037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.533037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.079392 (E_RNA) where: Base-Base interactions energy: -501.428 where: short stacking energy: -181.223 Base-Backbone interact. energy: 0.521 local terms energy: -209.172539 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -705.250908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.250908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.450893 (E_RNA) where: Base-Base interactions energy: -521.950 where: short stacking energy: -195.116 Base-Backbone interact. energy: -1.452 local terms energy: -186.048882 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -629.282729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.282729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.402959 (E_RNA) where: Base-Base interactions energy: -479.126 where: short stacking energy: -163.454 Base-Backbone interact. energy: 0.814 local terms energy: -163.091230 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -546.625262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547800 (E_RNA) where: Base-Base interactions energy: -388.004 where: short stacking energy: -136.879 Base-Backbone interact. energy: -1.406 local terms energy: -175.136920 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 17.923 (S_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: 300 Temperature: 1.350000 Total energy: -522.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690876 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -136.008 Base-Backbone interact. energy: -2.798 local terms energy: -153.032547 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 10.813 (S_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: 301 Temperature: 0.900000 Total energy: -817.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.218757 (E_RNA) where: Base-Base interactions energy: -571.207 where: short stacking energy: -217.071 Base-Backbone interact. energy: -1.789 local terms energy: -245.223011 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -801.868301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.868301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.023960 (E_RNA) where: Base-Base interactions energy: -584.937 where: short stacking energy: -216.061 Base-Backbone interact. energy: 1.225 local terms energy: -227.311579 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -773.510369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.510369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.535662 (E_RNA) where: Base-Base interactions energy: -572.221 where: short stacking energy: -218.727 Base-Backbone interact. energy: -0.880 local terms energy: -209.434094 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -708.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526025 (E_RNA) where: Base-Base interactions energy: -513.192 where: short stacking energy: -175.711 Base-Backbone interact. energy: -1.232 local terms energy: -196.101782 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -702.799158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.799158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.963115 (E_RNA) where: Base-Base interactions energy: -501.272 where: short stacking energy: -191.688 Base-Backbone interact. energy: -1.883 local terms energy: -204.808513 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -625.179619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.179619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.860739 (E_RNA) where: Base-Base interactions energy: -455.550 where: short stacking energy: -165.569 Base-Backbone interact. energy: 0.144 local terms energy: -174.454904 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 4.681 (S_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: 301 Temperature: 1.285714 Total energy: -524.735114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.576278 (E_RNA) where: Base-Base interactions energy: -355.457 where: short stacking energy: -127.275 Base-Backbone interact. energy: 0.081 local terms energy: -184.199523 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -582.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905120 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -160.985 Base-Backbone interact. energy: -1.113 local terms energy: -181.428944 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -820.904135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.904135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.581795 (E_RNA) where: Base-Base interactions energy: -573.139 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.464 local terms energy: -247.978829 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.678 (S_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: 302 Temperature: 0.964286 Total energy: -799.003108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.003108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.263946 (E_RNA) where: Base-Base interactions energy: -565.884 where: short stacking energy: -202.476 Base-Backbone interact. energy: -2.300 local terms energy: -239.079850 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -768.272928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.272928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.210480 (E_RNA) where: Base-Base interactions energy: -552.565 where: short stacking energy: -219.771 Base-Backbone interact. energy: -0.830 local terms energy: -222.814809 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -714.271254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.271254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.472141 (E_RNA) where: Base-Base interactions energy: -513.508 where: short stacking energy: -189.241 Base-Backbone interact. energy: -0.823 local terms energy: -203.141292 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -689.387023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.387023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.272777 (E_RNA) where: Base-Base interactions energy: -496.533 where: short stacking energy: -180.797 Base-Backbone interact. energy: 3.824 local terms energy: -201.563357 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -633.148836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.148836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.589188 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -159.465 Base-Backbone interact. energy: 4.579 local terms energy: -176.052588 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -547.728389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.728389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852232 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -151.134 Base-Backbone interact. energy: -1.132 local terms energy: -161.839720 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -521.017192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706934 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -143.560 Base-Backbone interact. energy: -2.396 local terms energy: -160.595507 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 16.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -827.778627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.778627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.439587 (E_RNA) where: Base-Base interactions energy: -596.239 where: short stacking energy: -217.020 Base-Backbone interact. energy: -1.770 local terms energy: -230.430151 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -778.255668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.255668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.080490 (E_RNA) where: Base-Base interactions energy: -555.361 where: short stacking energy: -220.442 Base-Backbone interact. energy: -0.989 local terms energy: -229.730282 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -784.947749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.947749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.336468 (E_RNA) where: Base-Base interactions energy: -572.409 where: short stacking energy: -209.517 Base-Backbone interact. energy: 0.999 local terms energy: -219.926911 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -698.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.085024 (E_RNA) where: Base-Base interactions energy: -478.479 where: short stacking energy: -181.957 Base-Backbone interact. energy: -1.651 local terms energy: -221.954744 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -684.593491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.593491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.681925 (E_RNA) where: Base-Base interactions energy: -506.402 where: short stacking energy: -190.838 Base-Backbone interact. energy: -0.036 local terms energy: -185.243634 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -625.755873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.755873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.923404 (E_RNA) where: Base-Base interactions energy: -454.304 where: short stacking energy: -162.820 Base-Backbone interact. energy: 1.162 local terms energy: -179.782134 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -544.176702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.176702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438774 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -145.398 Base-Backbone interact. energy: -2.032 local terms energy: -175.142295 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -567.378017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440132 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -143.897 Base-Backbone interact. energy: -1.444 local terms energy: -175.145061 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -834.766950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.443247 (E_RNA) where: Base-Base interactions energy: -599.216 where: short stacking energy: -223.965 Base-Backbone interact. energy: -1.358 local terms energy: -234.868418 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -793.394682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.394682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.392384 (E_RNA) where: Base-Base interactions energy: -567.187 where: short stacking energy: -230.458 Base-Backbone interact. energy: 3.051 local terms energy: -237.255552 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -800.469727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.469727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.473104 (E_RNA) where: Base-Base interactions energy: -580.048 where: short stacking energy: -212.735 Base-Backbone interact. energy: -0.698 local terms energy: -224.727061 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -711.846685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.846685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.925140 (E_RNA) where: Base-Base interactions energy: -513.263 where: short stacking energy: -195.552 Base-Backbone interact. energy: -1.503 local terms energy: -201.158964 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -678.740925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.740925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.974684 (E_RNA) where: Base-Base interactions energy: -491.698 where: short stacking energy: -185.114 Base-Backbone interact. energy: -1.796 local terms energy: -192.480900 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -645.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.683674 (E_RNA) where: Base-Base interactions energy: -473.780 where: short stacking energy: -165.132 Base-Backbone interact. energy: -2.135 local terms energy: -181.769413 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -603.825003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.825003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345110 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -173.064 Base-Backbone interact. energy: -2.558 local terms energy: -178.907963 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -486.960546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.960546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.371971 (E_RNA) where: Base-Base interactions energy: -346.428 where: short stacking energy: -127.090 Base-Backbone interact. energy: -2.814 local terms energy: -148.130738 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -835.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.498651 (E_RNA) where: Base-Base interactions energy: -605.217 where: short stacking energy: -216.169 Base-Backbone interact. energy: -2.188 local terms energy: -229.093566 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -812.138294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.138294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.213340 (E_RNA) where: Base-Base interactions energy: -578.074 where: short stacking energy: -226.206 Base-Backbone interact. energy: -0.944 local terms energy: -240.195530 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -782.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.171162 (E_RNA) where: Base-Base interactions energy: -562.277 where: short stacking energy: -204.666 Base-Backbone interact. energy: -0.238 local terms energy: -225.655963 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -723.255263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.255263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.811255 (E_RNA) where: Base-Base interactions energy: -531.756 where: short stacking energy: -193.765 Base-Backbone interact. energy: 5.579 local terms energy: -200.634254 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -648.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.865594 (E_RNA) where: Base-Base interactions energy: -466.432 where: short stacking energy: -178.873 Base-Backbone interact. energy: -1.202 local terms energy: -184.231312 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -611.944443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.490664 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -162.147 Base-Backbone interact. energy: 1.929 local terms energy: -194.589777 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 12.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -603.795123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.524741 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -161.714 Base-Backbone interact. energy: 7.284 local terms energy: -178.568761 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -491.600371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.600371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378922 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -114.727 Base-Backbone interact. energy: -1.115 local terms energy: -164.021912 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -831.562479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.562479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.367005 (E_RNA) where: Base-Base interactions energy: -605.264 where: short stacking energy: -221.070 Base-Backbone interact. energy: -1.869 local terms energy: -225.234184 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -803.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.024590 (E_RNA) where: Base-Base interactions energy: -580.280 where: short stacking energy: -210.909 Base-Backbone interact. energy: -0.779 local terms energy: -232.964901 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -778.359477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.359477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.670128 (E_RNA) where: Base-Base interactions energy: -550.072 where: short stacking energy: -209.766 Base-Backbone interact. energy: 0.698 local terms energy: -236.296259 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -726.497455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.497455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.491435 (E_RNA) where: Base-Base interactions energy: -513.866 where: short stacking energy: -182.741 Base-Backbone interact. energy: -0.317 local terms energy: -216.309018 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 3.994 (S_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: 306 Temperature: 1.157143 Total energy: -632.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.402614 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -169.729 Base-Backbone interact. energy: 0.532 local terms energy: -212.236987 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 12.372 (S_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: 1.221429 Total energy: -650.651041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.651041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.171018 (E_RNA) where: Base-Base interactions energy: -464.117 where: short stacking energy: -161.902 Base-Backbone interact. energy: 2.075 local terms energy: -196.129154 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -658.489152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.489152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.264172 (E_RNA) where: Base-Base interactions energy: -468.042 where: short stacking energy: -183.951 Base-Backbone interact. energy: 2.031 local terms energy: -196.252286 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -542.360282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.202980 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.395 local terms energy: -163.442652 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -851.251335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.251335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.086678 (E_RNA) where: Base-Base interactions energy: -604.565 where: short stacking energy: -221.084 Base-Backbone interact. energy: -1.182 local terms energy: -246.339822 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -820.094697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.094697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.357924 (E_RNA) where: Base-Base interactions energy: -591.396 where: short stacking energy: -217.467 Base-Backbone interact. energy: -1.047 local terms energy: -236.915090 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -775.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.624989 (E_RNA) where: Base-Base interactions energy: -544.404 where: short stacking energy: -197.249 Base-Backbone interact. energy: 0.185 local terms energy: -238.405753 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -732.899169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.899169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.031177 (E_RNA) where: Base-Base interactions energy: -545.089 where: short stacking energy: -200.111 Base-Backbone interact. energy: 0.655 local terms energy: -191.597054 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 3.132 (S_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: 307 Temperature: 1.157143 Total energy: -608.060490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.800230 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -162.581 Base-Backbone interact. energy: -1.640 local terms energy: -202.453471 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 12.740 (S_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: 1.221429 Total energy: -636.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.271352 (E_RNA) where: Base-Base interactions energy: -462.869 where: short stacking energy: -175.595 Base-Backbone interact. energy: -2.131 local terms energy: -177.270861 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -611.350634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068390 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -170.059 Base-Backbone interact. energy: 0.269 local terms energy: -179.294441 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -547.640746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.640746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570648 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -135.654 Base-Backbone interact. energy: -1.250 local terms energy: -158.464108 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -855.284590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.284590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.706779 (E_RNA) where: Base-Base interactions energy: -600.637 where: short stacking energy: -222.098 Base-Backbone interact. energy: -1.820 local terms energy: -253.250047 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -798.004338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.004338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.974254 (E_RNA) where: Base-Base interactions energy: -576.709 where: short stacking energy: -234.035 Base-Backbone interact. energy: -0.244 local terms energy: -232.020932 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -780.852710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.852710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.390521 (E_RNA) where: Base-Base interactions energy: -562.633 where: short stacking energy: -212.985 Base-Backbone interact. energy: -1.575 local terms energy: -224.182231 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 7.538 (S_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: 308 Temperature: 1.092857 Total energy: -726.072716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.072716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.604692 (E_RNA) where: Base-Base interactions energy: -517.568 where: short stacking energy: -196.711 Base-Backbone interact. energy: 3.024 local terms energy: -214.060672 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -672.110014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.110014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.326718 (E_RNA) where: Base-Base interactions energy: -478.249 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.303 local terms energy: -200.774422 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 7.217 (S_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: 308 Temperature: 1.221429 Total energy: -569.592892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286076 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -158.596 Base-Backbone interact. energy: -1.505 local terms energy: -165.574901 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 11.693 (S_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: 308 Temperature: 1.285714 Total energy: -565.392771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828157 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -128.722 Base-Backbone interact. energy: -2.800 local terms energy: -185.503517 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -572.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490461 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -147.113 Base-Backbone interact. energy: 8.289 local terms energy: -149.178893 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -831.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.675582 (E_RNA) where: Base-Base interactions energy: -609.169 where: short stacking energy: -221.871 Base-Backbone interact. energy: -0.506 local terms energy: -221.999933 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -812.152201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.152201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.217411 (E_RNA) where: Base-Base interactions energy: -583.791 where: short stacking energy: -243.685 Base-Backbone interact. energy: 0.515 local terms energy: -236.941321 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -780.717716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.717716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.663130 (E_RNA) where: Base-Base interactions energy: -556.253 where: short stacking energy: -204.376 Base-Backbone interact. energy: 0.284 local terms energy: -230.694106 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 5.945 (S_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: 309 Temperature: 1.092857 Total energy: -701.718466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.718466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.156898 (E_RNA) where: Base-Base interactions energy: -504.877 where: short stacking energy: -194.149 Base-Backbone interact. energy: -1.224 local terms energy: -200.056675 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -645.483595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.483595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.516245 (E_RNA) where: Base-Base interactions energy: -463.871 where: short stacking energy: -155.626 Base-Backbone interact. energy: -2.810 local terms energy: -185.835294 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -601.638936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139578 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -158.597 Base-Backbone interact. energy: 3.755 local terms energy: -173.944150 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 3.501 (S_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: 309 Temperature: 1.285714 Total energy: -589.098923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923793 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -144.384 Base-Backbone interact. energy: -1.194 local terms energy: -183.911683 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -555.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574697 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -152.194 Base-Backbone interact. energy: -3.972 local terms energy: -159.236403 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -818.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.914262 (E_RNA) where: Base-Base interactions energy: -583.524 where: short stacking energy: -236.373 Base-Backbone interact. energy: -0.040 local terms energy: -243.349920 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 8.648 (S_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: 310 Temperature: 0.964286 Total energy: -816.898816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.898816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.913735 (E_RNA) where: Base-Base interactions energy: -587.922 where: short stacking energy: -216.680 Base-Backbone interact. energy: -0.997 local terms energy: -228.994422 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -731.798869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.798869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.262785 (E_RNA) where: Base-Base interactions energy: -520.577 where: short stacking energy: -205.929 Base-Backbone interact. energy: 3.771 local terms energy: -220.457410 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -749.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.492680 (E_RNA) where: Base-Base interactions energy: -528.758 where: short stacking energy: -196.683 Base-Backbone interact. energy: -1.055 local terms energy: -225.679823 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 5.697 (S_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: 310 Temperature: 1.157143 Total energy: -629.514599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.514599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785163 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -159.029 Base-Backbone interact. energy: -1.374 local terms energy: -202.584214 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 9.271 (S_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: 310 Temperature: 1.221429 Total energy: -624.308951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.308951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.084619 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -165.213 Base-Backbone interact. energy: -1.825 local terms energy: -167.248215 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -558.056463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.056463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918192 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -168.822 Base-Backbone interact. energy: 0.440 local terms energy: -169.219746 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 12.862 (S_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: 310 Temperature: 1.350000 Total energy: -584.481405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653811 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -162.048 Base-Backbone interact. energy: -1.410 local terms energy: -176.243122 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -812.959504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.959504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.170475 (E_RNA) where: Base-Base interactions energy: -581.503 where: short stacking energy: -224.817 Base-Backbone interact. energy: -0.802 local terms energy: -238.865745 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 8.211 (S_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: 311 Temperature: 0.964286 Total energy: -811.856810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.856810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.631961 (E_RNA) where: Base-Base interactions energy: -575.031 where: short stacking energy: -204.342 Base-Backbone interact. energy: -0.338 local terms energy: -237.262981 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -699.208322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.208322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.283588 (E_RNA) where: Base-Base interactions energy: -504.747 where: short stacking energy: -198.020 Base-Backbone interact. energy: -2.067 local terms energy: -198.469895 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -745.775892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.775892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.492109 (E_RNA) where: Base-Base interactions energy: -550.224 where: short stacking energy: -202.556 Base-Backbone interact. energy: 1.051 local terms energy: -200.319598 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 3.716 (S_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: 311 Temperature: 1.157143 Total energy: -670.212920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.212920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.952371 (E_RNA) where: Base-Base interactions energy: -475.025 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.569 local terms energy: -201.358636 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -616.618119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.618119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.273862 (E_RNA) where: Base-Base interactions energy: -451.487 where: short stacking energy: -167.769 Base-Backbone interact. energy: -2.540 local terms energy: -171.246670 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -560.305832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418676 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -144.153 Base-Backbone interact. energy: 5.156 local terms energy: -151.025921 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -506.645371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.645371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.308959 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -128.341 Base-Backbone interact. energy: -0.198 local terms energy: -156.039073 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 13.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -817.686978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.686978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.296310 (E_RNA) where: Base-Base interactions energy: -584.139 where: short stacking energy: -224.778 Base-Backbone interact. energy: -0.882 local terms energy: -241.275340 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -811.694070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.694070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.997717 (E_RNA) where: Base-Base interactions energy: -578.356 where: short stacking energy: -221.673 Base-Backbone interact. energy: -1.748 local terms energy: -232.893982 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -753.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.234881 (E_RNA) where: Base-Base interactions energy: -532.018 where: short stacking energy: -194.713 Base-Backbone interact. energy: -1.125 local terms energy: -225.092068 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -698.504652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.504652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.154232 (E_RNA) where: Base-Base interactions energy: -508.266 where: short stacking energy: -193.644 Base-Backbone interact. energy: -2.291 local terms energy: -192.596781 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -638.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.507885 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -159.124 Base-Backbone interact. energy: -2.641 local terms energy: -190.469123 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 6.656 (S_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: 312 Temperature: 1.221429 Total energy: -619.151360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.151360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.438064 (E_RNA) where: Base-Base interactions energy: -445.860 where: short stacking energy: -180.442 Base-Backbone interact. energy: 0.267 local terms energy: -179.845570 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -571.589890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767640 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -148.540 Base-Backbone interact. energy: 8.265 local terms energy: -170.920297 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 9.178 (S_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: 1.350000 Total energy: -523.358863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.358863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962357 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -144.869 Base-Backbone interact. energy: 0.622 local terms energy: -135.370983 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. 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: -816.984782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.984782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.542282 (E_RNA) where: Base-Base interactions energy: -592.745 where: short stacking energy: -224.715 Base-Backbone interact. energy: -1.263 local terms energy: -232.534790 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: 9.558 (S_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: 313 Temperature: 0.964286 Total energy: -808.073830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.073830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.727608 (E_RNA) where: Base-Base interactions energy: -565.772 where: short stacking energy: -213.392 Base-Backbone interact. energy: -1.743 local terms energy: -241.212441 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -764.941693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.941693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.653917 (E_RNA) where: Base-Base interactions energy: -545.282 where: short stacking energy: -199.541 Base-Backbone interact. energy: -0.194 local terms energy: -224.178191 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -685.913401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.141671 (E_RNA) where: Base-Base interactions energy: -490.891 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.698 local terms energy: -200.552565 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -647.827145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.827145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352216 (E_RNA) where: Base-Base interactions energy: -465.560 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.105 local terms energy: -185.687278 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -600.577368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.021501 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -154.390 Base-Backbone interact. energy: -1.089 local terms energy: -181.669482 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 13.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -556.331012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165190 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -146.523 Base-Backbone interact. energy: -2.935 local terms energy: -174.793098 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 10.834 (S_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: 313 Temperature: 1.350000 Total energy: -543.253196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108415 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.624 local terms energy: -161.711849 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 8.855 (S_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: 314 Temperature: 0.900000 Total energy: -818.389401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.389401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.496231 (E_RNA) where: Base-Base interactions energy: -586.439 where: short stacking energy: -209.307 Base-Backbone interact. energy: -0.780 local terms energy: -232.277715 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -793.850899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.850899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.066319 (E_RNA) where: Base-Base interactions energy: -574.347 where: short stacking energy: -221.500 Base-Backbone interact. energy: 1.724 local terms energy: -230.443521 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -700.592647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.592647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.859103 (E_RNA) where: Base-Base interactions energy: -501.248 where: short stacking energy: -184.663 Base-Backbone interact. energy: -1.919 local terms energy: -203.691561 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -741.405808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.405808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.587097 (E_RNA) where: Base-Base interactions energy: -524.954 where: short stacking energy: -185.368 Base-Backbone interact. energy: -1.314 local terms energy: -217.318879 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -647.186897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.186897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.216100 (E_RNA) where: Base-Base interactions energy: -464.710 where: short stacking energy: -179.050 Base-Backbone interact. energy: -3.110 local terms energy: -189.395547 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -631.976254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.976254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.204228 (E_RNA) where: Base-Base interactions energy: -453.437 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.829 local terms energy: -182.937964 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -550.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715746 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.295 local terms energy: -168.756697 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 8.154 (S_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: 314 Temperature: 1.350000 Total energy: -533.366154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.114307 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.944 local terms energy: -170.151848 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 15.748 (S_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: 315 Temperature: 0.900000 Total energy: -832.763323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.763323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.270096 (E_RNA) where: Base-Base interactions energy: -588.947 where: short stacking energy: -216.040 Base-Backbone interact. energy: -3.423 local terms energy: -241.899701 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -795.434420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.434420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.190418 (E_RNA) where: Base-Base interactions energy: -578.430 where: short stacking energy: -221.680 Base-Backbone interact. energy: 1.183 local terms energy: -225.943922 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -705.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.437696 (E_RNA) where: Base-Base interactions energy: -494.054 where: short stacking energy: -171.023 Base-Backbone interact. energy: -3.944 local terms energy: -213.439424 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -764.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.492985 (E_RNA) where: Base-Base interactions energy: -538.262 where: short stacking energy: -192.264 Base-Backbone interact. energy: -1.746 local terms energy: -227.484254 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 2.812 (S_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: 315 Temperature: 1.157143 Total energy: -653.660632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.660632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.312350 (E_RNA) where: Base-Base interactions energy: -466.723 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.342 local terms energy: -201.247388 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 14.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -625.784464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.784464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.905072 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -159.993 Base-Backbone interact. energy: -1.895 local terms energy: -197.123776 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -555.491856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.491856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308584 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.539 local terms energy: -165.014524 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 8.817 (S_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: 1.350000 Total energy: -550.975105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879574 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -160.648 Base-Backbone interact. energy: 3.320 local terms energy: -155.420009 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -824.353962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.353962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.998766 (E_RNA) where: Base-Base interactions energy: -582.053 where: short stacking energy: -211.776 Base-Backbone interact. energy: -1.390 local terms energy: -242.556623 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -796.230933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.230933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.566090 (E_RNA) where: Base-Base interactions energy: -578.189 where: short stacking energy: -221.452 Base-Backbone interact. energy: 1.467 local terms energy: -228.844038 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -782.250055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.250055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.024204 (E_RNA) where: Base-Base interactions energy: -570.293 where: short stacking energy: -209.756 Base-Backbone interact. energy: -1.307 local terms energy: -213.424412 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -683.061663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.061663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847912 (E_RNA) where: Base-Base interactions energy: -475.779 where: short stacking energy: -177.512 Base-Backbone interact. energy: 1.389 local terms energy: -213.458443 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -650.168100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.168100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.872405 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -169.276 Base-Backbone interact. energy: -1.559 local terms energy: -181.134783 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 9.704 (S_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: 316 Temperature: 1.221429 Total energy: -590.699619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131707 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -151.144 Base-Backbone interact. energy: -2.673 local terms energy: -177.052354 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 6.432 (S_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: 1.285714 Total energy: -586.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616383 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.930 local terms energy: -177.108220 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -513.550824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.550824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.465667 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -119.403 Base-Backbone interact. energy: 1.491 local terms energy: -149.134885 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 15.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -819.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.769175 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -208.974 Base-Backbone interact. energy: -0.259 local terms energy: -234.177878 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -805.632025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.632025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.677130 (E_RNA) where: Base-Base interactions energy: -585.266 where: short stacking energy: -217.375 Base-Backbone interact. energy: -0.891 local terms energy: -226.519934 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -776.483321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.483321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.626966 (E_RNA) where: Base-Base interactions energy: -555.576 where: short stacking energy: -204.855 Base-Backbone interact. energy: -1.696 local terms energy: -221.354483 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -697.678558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.678558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.805905 (E_RNA) where: Base-Base interactions energy: -489.937 where: short stacking energy: -161.534 Base-Backbone interact. energy: -1.933 local terms energy: -210.936168 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -681.978842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.978842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.419618 (E_RNA) where: Base-Base interactions energy: -479.852 where: short stacking energy: -171.397 Base-Backbone interact. energy: 0.936 local terms energy: -211.503541 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 8.441 (S_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: 317 Temperature: 1.221429 Total energy: -631.168411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.168411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.669165 (E_RNA) where: Base-Base interactions energy: -453.823 where: short stacking energy: -155.687 Base-Backbone interact. energy: -2.014 local terms energy: -177.832861 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 2.501 (S_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: 1.285714 Total energy: -581.444897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923716 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -160.601 Base-Backbone interact. energy: 0.441 local terms energy: -172.760092 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -504.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.890487 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -132.233 Base-Backbone interact. energy: 3.401 local terms energy: -160.414939 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 20.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -805.160162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.160162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.647626 (E_RNA) where: Base-Base interactions energy: -574.970 where: short stacking energy: -208.507 Base-Backbone interact. energy: -2.880 local terms energy: -228.797616 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -778.747691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.747691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.726081 (E_RNA) where: Base-Base interactions energy: -563.057 where: short stacking energy: -215.826 Base-Backbone interact. energy: 0.131 local terms energy: -221.800179 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -775.454912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.454912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.703537 (E_RNA) where: Base-Base interactions energy: -539.172 where: short stacking energy: -196.959 Base-Backbone interact. energy: -1.047 local terms energy: -237.484772 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 2.249 (S_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: 1.092857 Total energy: -738.278547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.278547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.564775 (E_RNA) where: Base-Base interactions energy: -537.939 where: short stacking energy: -193.496 Base-Backbone interact. energy: -2.083 local terms energy: -201.543215 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -670.555809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.555809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.613015 (E_RNA) where: Base-Base interactions energy: -483.926 where: short stacking energy: -177.590 Base-Backbone interact. energy: 0.076 local terms energy: -196.763720 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -642.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.366906 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -165.415 Base-Backbone interact. energy: -2.418 local terms energy: -194.132786 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -584.217499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327277 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -164.069 Base-Backbone interact. energy: -1.239 local terms energy: -171.731140 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -572.536096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061754 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.114 local terms energy: -178.767889 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 11.526 (S_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: 319 Temperature: 0.900000 Total energy: -824.460151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.460151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.740877 (E_RNA) where: Base-Base interactions energy: -582.254 where: short stacking energy: -204.391 Base-Backbone interact. energy: -4.848 local terms energy: -238.638851 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -782.765168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.765168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.163345 (E_RNA) where: Base-Base interactions energy: -565.372 where: short stacking energy: -196.168 Base-Backbone interact. energy: -1.735 local terms energy: -222.056924 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -775.952185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.952185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.237877 (E_RNA) where: Base-Base interactions energy: -540.714 where: short stacking energy: -192.123 Base-Backbone interact. energy: 0.993 local terms energy: -237.516604 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 1.286 (S_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: 1.092857 Total energy: -719.192728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.192728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.292623 (E_RNA) where: Base-Base interactions energy: -522.609 where: short stacking energy: -182.382 Base-Backbone interact. energy: -1.005 local terms energy: -200.678305 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 5.100 (S_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: 319 Temperature: 1.157143 Total energy: -674.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.845021 (E_RNA) where: Base-Base interactions energy: -499.326 where: short stacking energy: -180.474 Base-Backbone interact. energy: 3.191 local terms energy: -184.709980 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 6.660 (S_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: 319 Temperature: 1.221429 Total energy: -641.522352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.522352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.191486 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -171.251 Base-Backbone interact. energy: 0.140 local terms energy: -173.920989 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -545.567865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525747 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -135.187 Base-Backbone interact. energy: 0.538 local terms energy: -166.419429 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -539.397777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851241 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -143.510 Base-Backbone interact. energy: -1.882 local terms energy: -143.124719 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -827.719645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.719645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.399686 (E_RNA) where: Base-Base interactions energy: -586.492 where: short stacking energy: -212.359 Base-Backbone interact. energy: -3.316 local terms energy: -239.592390 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -791.479631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.479631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.469421 (E_RNA) where: Base-Base interactions energy: -571.505 where: short stacking energy: -224.934 Base-Backbone interact. energy: 1.817 local terms energy: -230.780977 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -760.666691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.666691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.298816 (E_RNA) where: Base-Base interactions energy: -539.042 where: short stacking energy: -212.611 Base-Backbone interact. energy: -1.161 local terms energy: -222.096469 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 1.632 (S_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: 320 Temperature: 1.092857 Total energy: -733.775692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.775692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.323934 (E_RNA) where: Base-Base interactions energy: -520.900 where: short stacking energy: -192.082 Base-Backbone interact. energy: -0.820 local terms energy: -218.603737 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 6.548 (S_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: 1.157143 Total energy: -667.339695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.339695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.279278 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.511 local terms energy: -193.707094 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 6.940 (S_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: 320 Temperature: 1.221429 Total energy: -612.883574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.883574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.367628 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -181.708 Base-Backbone interact. energy: -3.576 local terms energy: -166.542961 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 12.484 (S_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: 320 Temperature: 1.285714 Total energy: -550.143882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.143882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986016 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -153.018 Base-Backbone interact. energy: -1.395 local terms energy: -159.260296 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -537.029769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218984 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -149.264 Base-Backbone interact. energy: -1.328 local terms energy: -151.019178 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 10.189 (S_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: 321 Temperature: 0.900000 Total energy: -828.297239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.297239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.885037 (E_RNA) where: Base-Base interactions energy: -590.096 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.470 local terms energy: -238.319548 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -777.659199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.659199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.151950 (E_RNA) where: Base-Base interactions energy: -564.645 where: short stacking energy: -216.454 Base-Backbone interact. energy: 0.955 local terms energy: -219.461073 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -753.590835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.590835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.312149 (E_RNA) where: Base-Base interactions energy: -529.735 where: short stacking energy: -197.032 Base-Backbone interact. energy: -1.751 local terms energy: -224.826409 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 2.721 (S_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: 321 Temperature: 1.092857 Total energy: -730.888271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.888271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.673608 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -193.839 Base-Backbone interact. energy: 2.399 local terms energy: -207.722930 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -643.618725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.618725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.005317 (E_RNA) where: Base-Base interactions energy: -462.866 where: short stacking energy: -170.321 Base-Backbone interact. energy: -2.172 local terms energy: -189.967408 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 11.387 (S_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: 321 Temperature: 1.221429 Total energy: -604.209411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.268649 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -166.733 Base-Backbone interact. energy: -3.300 local terms energy: -179.295232 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -540.764561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.764561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384415 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -142.399 Base-Backbone interact. energy: 1.924 local terms energy: -154.271911 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -561.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713439 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -136.163 Base-Backbone interact. energy: -2.047 local terms energy: -163.759703 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -834.851644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.851644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.413659 (E_RNA) where: Base-Base interactions energy: -590.770 where: short stacking energy: -227.604 Base-Backbone interact. energy: -1.055 local terms energy: -243.588311 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -790.443655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.443655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.053897 (E_RNA) where: Base-Base interactions energy: -557.627 where: short stacking energy: -212.683 Base-Backbone interact. energy: -1.242 local terms energy: -237.184836 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -763.356204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.356204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.822545 (E_RNA) where: Base-Base interactions energy: -541.753 where: short stacking energy: -184.045 Base-Backbone interact. energy: -1.664 local terms energy: -220.405387 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.466 (S_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: 322 Temperature: 1.092857 Total energy: -714.396197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.401494 (E_RNA) where: Base-Base interactions energy: -526.526 where: short stacking energy: -185.205 Base-Backbone interact. energy: -0.444 local terms energy: -192.430908 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -671.577020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.577020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.670692 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -163.132 Base-Backbone interact. energy: 1.565 local terms energy: -205.785726 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 8.094 (S_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: 322 Temperature: 1.221429 Total energy: -636.138963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.138963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.655015 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -160.998 Base-Backbone interact. energy: -1.669 local terms energy: -190.342989 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 10.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -623.381988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.381988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.263267 (E_RNA) where: Base-Base interactions energy: -462.971 where: short stacking energy: -176.754 Base-Backbone interact. energy: -1.251 local terms energy: -167.040340 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 7.881 (S_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: 1.350000 Total energy: -510.183851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191120 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -129.148 Base-Backbone interact. energy: 4.173 local terms energy: -162.554042 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 8.007 (S_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: 323 Temperature: 0.900000 Total energy: -806.532192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.532192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.012420 (E_RNA) where: Base-Base interactions energy: -583.698 where: short stacking energy: -213.331 Base-Backbone interact. energy: -2.151 local terms energy: -221.163920 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -772.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.722746 (E_RNA) where: Base-Base interactions energy: -555.066 where: short stacking energy: -209.948 Base-Backbone interact. energy: -1.283 local terms energy: -222.372944 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -734.530443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.530443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.177256 (E_RNA) where: Base-Base interactions energy: -512.688 where: short stacking energy: -195.567 Base-Backbone interact. energy: -1.218 local terms energy: -226.271180 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -734.559416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.559416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.521530 (E_RNA) where: Base-Base interactions energy: -543.332 where: short stacking energy: -197.783 Base-Backbone interact. energy: 3.048 local terms energy: -199.237501 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -636.147692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.147692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543830 (E_RNA) where: Base-Base interactions energy: -463.887 where: short stacking energy: -160.110 Base-Backbone interact. energy: 1.257 local terms energy: -177.913277 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 4.396 (S_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: 323 Temperature: 1.221429 Total energy: -630.240920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.240920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.326875 (E_RNA) where: Base-Base interactions energy: -465.574 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.472 local terms energy: -184.280795 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -583.374698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790191 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -154.202 Base-Backbone interact. energy: 0.793 local terms energy: -157.867026 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -520.684150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.313079 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -134.465 Base-Backbone interact. energy: 0.656 local terms energy: -161.141909 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -835.959707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.959707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.585704 (E_RNA) where: Base-Base interactions energy: -589.145 where: short stacking energy: -205.893 Base-Backbone interact. energy: -1.712 local terms energy: -245.728464 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -785.931244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.931244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.984057 (E_RNA) where: Base-Base interactions energy: -548.204 where: short stacking energy: -205.182 Base-Backbone interact. energy: -0.450 local terms energy: -245.330666 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -730.621510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.621510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.822719 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -187.160 Base-Backbone interact. energy: -1.830 local terms energy: -231.198151 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -736.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.454549 (E_RNA) where: Base-Base interactions energy: -524.497 where: short stacking energy: -194.062 Base-Backbone interact. energy: -0.958 local terms energy: -216.999615 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -651.388970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.388970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.990959 (E_RNA) where: Base-Base interactions energy: -459.488 where: short stacking energy: -172.646 Base-Backbone interact. energy: 0.177 local terms energy: -201.679710 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 9.602 (S_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: 324 Temperature: 1.221429 Total energy: -640.877177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.877177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.602172 (E_RNA) where: Base-Base interactions energy: -472.409 where: short stacking energy: -167.170 Base-Backbone interact. energy: 6.155 local terms energy: -187.347777 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -580.782977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208465 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.591 local terms energy: -173.985417 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -525.382890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411374 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.586 local terms energy: -177.350820 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -831.787131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.787131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.118922 (E_RNA) where: Base-Base interactions energy: -595.483 where: short stacking energy: -209.818 Base-Backbone interact. energy: -2.536 local terms energy: -234.100151 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -792.791067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.791067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.897778 (E_RNA) where: Base-Base interactions energy: -564.038 where: short stacking energy: -222.939 Base-Backbone interact. energy: -2.180 local terms energy: -233.680239 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -755.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.276647 (E_RNA) where: Base-Base interactions energy: -542.058 where: short stacking energy: -210.070 Base-Backbone interact. energy: 1.247 local terms energy: -217.465300 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -729.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.080956 (E_RNA) where: Base-Base interactions energy: -530.773 where: short stacking energy: -197.013 Base-Backbone interact. energy: -0.893 local terms energy: -202.415082 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -644.530546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.530546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925293 (E_RNA) where: Base-Base interactions energy: -474.793 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.165 local terms energy: -185.967272 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 16.395 (S_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: 325 Temperature: 1.221429 Total energy: -657.503847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.503847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.121138 (E_RNA) where: Base-Base interactions energy: -488.759 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.694 local terms energy: -180.668221 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -551.057571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312979 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -142.941 Base-Backbone interact. energy: 0.847 local terms energy: -167.604341 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -551.016552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073528 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -135.238 Base-Backbone interact. energy: -2.063 local terms energy: -156.323572 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -830.334891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.334891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.809341 (E_RNA) where: Base-Base interactions energy: -591.041 where: short stacking energy: -219.965 Base-Backbone interact. energy: -2.105 local terms energy: -237.663219 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -780.776449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.776449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.361520 (E_RNA) where: Base-Base interactions energy: -564.603 where: short stacking energy: -203.533 Base-Backbone interact. energy: -2.203 local terms energy: -222.556081 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -748.298387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.298387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.428076 (E_RNA) where: Base-Base interactions energy: -528.318 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.759 local terms energy: -224.350180 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -748.457509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.457509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.303707 (E_RNA) where: Base-Base interactions energy: -546.310 where: short stacking energy: -193.591 Base-Backbone interact. energy: -0.496 local terms energy: -204.497719 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -662.927326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.927326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265152 (E_RNA) where: Base-Base interactions energy: -467.472 where: short stacking energy: -166.971 Base-Backbone interact. energy: 1.080 local terms energy: -205.873419 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -640.131905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.131905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.543280 (E_RNA) where: Base-Base interactions energy: -449.109 where: short stacking energy: -161.416 Base-Backbone interact. energy: -3.388 local terms energy: -197.045948 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -560.573523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238160 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.336 local terms energy: -159.311615 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -541.621534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356826 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -142.651 Base-Backbone interact. energy: 1.869 local terms energy: -153.484746 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 11.735 (S_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: 327 Temperature: 0.900000 Total energy: -835.986136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.986136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.515935 (E_RNA) where: Base-Base interactions energy: -590.057 where: short stacking energy: -213.992 Base-Backbone interact. energy: -1.333 local terms energy: -245.125709 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -774.467639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.467639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.331883 (E_RNA) where: Base-Base interactions energy: -552.708 where: short stacking energy: -209.456 Base-Backbone interact. energy: -1.348 local terms energy: -224.275900 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -753.041245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.041245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554436 (E_RNA) where: Base-Base interactions energy: -565.650 where: short stacking energy: -210.184 Base-Backbone interact. energy: -1.227 local terms energy: -195.677927 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -737.459728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.459728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.096472 (E_RNA) where: Base-Base interactions energy: -540.111 where: short stacking energy: -200.871 Base-Backbone interact. energy: -0.539 local terms energy: -200.446322 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -679.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.713446 (E_RNA) where: Base-Base interactions energy: -477.472 where: short stacking energy: -179.019 Base-Backbone interact. energy: 0.225 local terms energy: -210.466123 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -589.525932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742108 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -152.903 Base-Backbone interact. energy: 1.928 local terms energy: -186.725483 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 10.216 (S_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: 327 Temperature: 1.285714 Total energy: -582.570908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.231223 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -148.868 Base-Backbone interact. energy: -1.590 local terms energy: -153.588476 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 10.660 (S_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: 327 Temperature: 1.350000 Total energy: -530.230700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.230700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.538695 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -137.839 Base-Backbone interact. energy: -1.250 local terms energy: -163.144725 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 15.308 (S_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: 328 Temperature: 0.900000 Total energy: -841.815794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.815794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.288217 (E_RNA) where: Base-Base interactions energy: -599.740 where: short stacking energy: -219.091 Base-Backbone interact. energy: -1.455 local terms energy: -241.093474 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -787.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.686135 (E_RNA) where: Base-Base interactions energy: -558.813 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.893 local terms energy: -230.980407 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -766.190930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.190930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.407827 (E_RNA) where: Base-Base interactions energy: -548.740 where: short stacking energy: -194.060 Base-Backbone interact. energy: 2.508 local terms energy: -225.175558 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 5.217 (S_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: 328 Temperature: 1.092857 Total energy: -745.408993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.408993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.316384 (E_RNA) where: Base-Base interactions energy: -544.554 where: short stacking energy: -192.983 Base-Backbone interact. energy: 2.721 local terms energy: -211.483950 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -697.512330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.512330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.706544 (E_RNA) where: Base-Base interactions energy: -502.591 where: short stacking energy: -174.112 Base-Backbone interact. energy: -2.706 local terms energy: -199.409707 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -608.533572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.333101 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.618 local terms energy: -187.236352 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -611.512506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.223091 (E_RNA) where: Base-Base interactions energy: -448.956 where: short stacking energy: -156.358 Base-Backbone interact. energy: -1.438 local terms energy: -166.829323 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -570.389858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185040 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -139.549 Base-Backbone interact. energy: 4.962 local terms energy: -172.873334 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -830.610498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.610498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.914842 (E_RNA) where: Base-Base interactions energy: -593.396 where: short stacking energy: -212.035 Base-Backbone interact. energy: -2.653 local terms energy: -234.865311 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -785.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.279539 (E_RNA) where: Base-Base interactions energy: -556.952 where: short stacking energy: -211.380 Base-Backbone interact. energy: -1.461 local terms energy: -234.866380 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -766.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.645864 (E_RNA) where: Base-Base interactions energy: -544.272 where: short stacking energy: -191.428 Base-Backbone interact. energy: 0.177 local terms energy: -226.550223 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 4.404 (S_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: 329 Temperature: 1.092857 Total energy: -763.875044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.875044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.305515 (E_RNA) where: Base-Base interactions energy: -565.977 where: short stacking energy: -215.429 Base-Backbone interact. energy: 2.025 local terms energy: -208.354158 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -666.617531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.617531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.153539 (E_RNA) where: Base-Base interactions energy: -482.896 where: short stacking energy: -165.470 Base-Backbone interact. energy: -1.933 local terms energy: -184.324240 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -588.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259815 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -152.613 Base-Backbone interact. energy: 0.306 local terms energy: -185.458117 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -580.458580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165234 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.129 local terms energy: -164.765309 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 12.707 (S_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: 329 Temperature: 1.350000 Total energy: -529.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065990 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -146.532 Base-Backbone interact. energy: -1.201 local terms energy: -153.565708 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 5.571 (S_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: 330 Temperature: 0.900000 Total energy: -837.499440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.499440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.421420 (E_RNA) where: Base-Base interactions energy: -590.734 where: short stacking energy: -217.933 Base-Backbone interact. energy: -3.805 local terms energy: -243.882566 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -782.970229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.970229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.648188 (E_RNA) where: Base-Base interactions energy: -552.261 where: short stacking energy: -213.891 Base-Backbone interact. energy: -1.446 local terms energy: -233.940756 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -776.735235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.735235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.901388 (E_RNA) where: Base-Base interactions energy: -549.237 where: short stacking energy: -189.884 Base-Backbone interact. energy: -0.298 local terms energy: -231.366147 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 4.166 (S_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: 330 Temperature: 1.092857 Total energy: -748.772067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.772067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.022989 (E_RNA) where: Base-Base interactions energy: -546.955 where: short stacking energy: -199.454 Base-Backbone interact. energy: -0.793 local terms energy: -208.275403 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -674.359851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.359851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.472504 (E_RNA) where: Base-Base interactions energy: -495.679 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.879 local terms energy: -181.914732 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -578.976955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647575 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.452 local terms energy: -180.980778 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 8.671 (S_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: 330 Temperature: 1.285714 Total energy: -568.827935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875741 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -145.630 Base-Backbone interact. energy: -2.744 local terms energy: -163.354749 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -568.581862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385796 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -162.023 Base-Backbone interact. energy: -1.483 local terms energy: -178.945975 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -840.977683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.977683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.738521 (E_RNA) where: Base-Base interactions energy: -599.054 where: short stacking energy: -221.514 Base-Backbone interact. energy: -1.043 local terms energy: -242.641292 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 1.761 (S_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: 331 Temperature: 0.964286 Total energy: -786.814797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.814797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.335144 (E_RNA) where: Base-Base interactions energy: -569.611 where: short stacking energy: -208.682 Base-Backbone interact. energy: -1.569 local terms energy: -221.154662 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -753.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.860089 (E_RNA) where: Base-Base interactions energy: -542.107 where: short stacking energy: -191.939 Base-Backbone interact. energy: 0.204 local terms energy: -214.957666 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -770.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.123992 (E_RNA) where: Base-Base interactions energy: -564.563 where: short stacking energy: -210.941 Base-Backbone interact. energy: -1.168 local terms energy: -214.392274 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -664.652858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.652858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.879154 (E_RNA) where: Base-Base interactions energy: -474.954 where: short stacking energy: -167.080 Base-Backbone interact. energy: 0.926 local terms energy: -194.851017 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -606.566926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.458424 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -155.402 Base-Backbone interact. energy: 1.964 local terms energy: -199.592785 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -555.398076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954547 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -145.573 Base-Backbone interact. energy: -1.733 local terms energy: -157.810632 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -533.586536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319253 (E_RNA) where: Base-Base interactions energy: -362.124 where: short stacking energy: -134.829 Base-Backbone interact. energy: -1.399 local terms energy: -180.795840 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -842.128522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.128522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.849656 (E_RNA) where: Base-Base interactions energy: -606.465 where: short stacking energy: -227.784 Base-Backbone interact. energy: -4.164 local terms energy: -232.220931 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.721 (S_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: 332 Temperature: 0.964286 Total energy: -786.024975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.024975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.970295 (E_RNA) where: Base-Base interactions energy: -560.459 where: short stacking energy: -208.895 Base-Backbone interact. energy: 0.446 local terms energy: -232.957188 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -770.084500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.084500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.930541 (E_RNA) where: Base-Base interactions energy: -566.171 where: short stacking energy: -209.283 Base-Backbone interact. energy: 0.784 local terms energy: -212.543098 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 7.846 (S_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: 332 Temperature: 1.092857 Total energy: -735.070738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.739434 (E_RNA) where: Base-Base interactions energy: -528.135 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.665 local terms energy: -212.939423 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -659.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.842685 (E_RNA) where: Base-Base interactions energy: -464.955 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.882 local terms energy: -199.005771 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -589.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389173 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.429 local terms energy: -175.923695 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -546.171677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228960 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.490 local terms energy: -165.226065 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -513.956507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146528 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -143.234 Base-Backbone interact. energy: 4.637 local terms energy: -165.221628 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -846.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.689691 (E_RNA) where: Base-Base interactions energy: -599.717 where: short stacking energy: -222.900 Base-Backbone interact. energy: -2.581 local terms energy: -245.390957 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.738 (S_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: 333 Temperature: 0.964286 Total energy: -783.534444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.884142 (E_RNA) where: Base-Base interactions energy: -558.684 where: short stacking energy: -215.030 Base-Backbone interact. energy: -2.111 local terms energy: -228.088933 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -774.088481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.088481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.912235 (E_RNA) where: Base-Base interactions energy: -565.974 where: short stacking energy: -212.359 Base-Backbone interact. energy: 0.294 local terms energy: -216.231862 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 7.824 (S_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: 333 Temperature: 1.092857 Total energy: -732.796076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.796076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.007319 (E_RNA) where: Base-Base interactions energy: -538.276 where: short stacking energy: -196.393 Base-Backbone interact. energy: 1.026 local terms energy: -199.757982 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -715.445816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.445816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.077961 (E_RNA) where: Base-Base interactions energy: -520.382 where: short stacking energy: -183.163 Base-Backbone interact. energy: -0.728 local terms energy: -196.967843 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 2.632 (S_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: 333 Temperature: 1.221429 Total energy: -602.023405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.681553 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.511 local terms energy: -177.159186 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -560.555225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500053 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -127.202 Base-Backbone interact. energy: -1.285 local terms energy: -170.675668 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -486.468968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.468968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.042621 (E_RNA) where: Base-Base interactions energy: -337.751 where: short stacking energy: -127.690 Base-Backbone interact. energy: -3.055 local terms energy: -158.236994 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 12.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -835.296209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.296209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.871531 (E_RNA) where: Base-Base interactions energy: -591.819 where: short stacking energy: -215.022 Base-Backbone interact. energy: -3.315 local terms energy: -240.736808 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -782.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.125704 (E_RNA) where: Base-Base interactions energy: -566.023 where: short stacking energy: -213.004 Base-Backbone interact. energy: 0.580 local terms energy: -222.682311 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -745.963761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.963761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.726229 (E_RNA) where: Base-Base interactions energy: -549.163 where: short stacking energy: -186.768 Base-Backbone interact. energy: -2.948 local terms energy: -199.615493 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -753.508722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.508722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.146455 (E_RNA) where: Base-Base interactions energy: -541.464 where: short stacking energy: -207.887 Base-Backbone interact. energy: 0.463 local terms energy: -222.145658 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -715.066735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.066735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.391839 (E_RNA) where: Base-Base interactions energy: -509.293 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.372 local terms energy: -209.727538 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -614.806795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.806795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.997483 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -155.929 Base-Backbone interact. energy: -1.378 local terms energy: -194.086068 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 15.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -566.773133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161676 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -151.642 Base-Backbone interact. energy: -1.439 local terms energy: -179.361440 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -507.319275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440665 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -130.833 Base-Backbone interact. energy: 0.106 local terms energy: -160.937570 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -827.235587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.632562 (E_RNA) where: Base-Base interactions energy: -593.456 where: short stacking energy: -212.092 Base-Backbone interact. energy: -0.951 local terms energy: -234.224890 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 1.397 (S_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: 335 Temperature: 0.964286 Total energy: -784.697044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.697044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.373480 (E_RNA) where: Base-Base interactions energy: -555.456 where: short stacking energy: -213.004 Base-Backbone interact. energy: -2.617 local terms energy: -234.300779 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -760.940922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.940922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.633316 (E_RNA) where: Base-Base interactions energy: -538.591 where: short stacking energy: -184.613 Base-Backbone interact. energy: -2.777 local terms energy: -223.265140 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 3.692 (S_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: 335 Temperature: 1.092857 Total energy: -738.556481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.380200 (E_RNA) where: Base-Base interactions energy: -538.948 where: short stacking energy: -214.857 Base-Backbone interact. energy: 2.862 local terms energy: -213.294160 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 10.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -690.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.662596 (E_RNA) where: Base-Base interactions energy: -501.998 where: short stacking energy: -185.621 Base-Backbone interact. energy: -2.072 local terms energy: -193.593421 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 7.493 (S_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: 1.221429 Total energy: -607.608124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.608124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.114350 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -159.909 Base-Backbone interact. energy: -1.477 local terms energy: -176.634767 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 18.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -587.278174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.980343 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -166.872 Base-Backbone interact. energy: 5.874 local terms energy: -177.397655 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 11.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -499.698199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.698199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931882 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -119.745 Base-Backbone interact. energy: -2.984 local terms energy: -157.928090 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 9.234 (S_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: 336 Temperature: 0.900000 Total energy: -808.680115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.680115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.603830 (E_RNA) where: Base-Base interactions energy: -578.479 where: short stacking energy: -216.039 Base-Backbone interact. energy: -2.664 local terms energy: -231.460778 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -803.747047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.747047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.483085 (E_RNA) where: Base-Base interactions energy: -576.308 where: short stacking energy: -199.535 Base-Backbone interact. energy: -0.861 local terms energy: -227.314222 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -775.631141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.631141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.700209 (E_RNA) where: Base-Base interactions energy: -565.536 where: short stacking energy: -204.677 Base-Backbone interact. energy: -1.192 local terms energy: -211.971996 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 3.069 (S_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: 336 Temperature: 1.092857 Total energy: -756.360909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.360909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.838509 (E_RNA) where: Base-Base interactions energy: -542.987 where: short stacking energy: -207.622 Base-Backbone interact. energy: -2.229 local terms energy: -220.622220 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 9.478 (S_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: 336 Temperature: 1.157143 Total energy: -649.021056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.021056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.644896 (E_RNA) where: Base-Base interactions energy: -457.598 where: short stacking energy: -179.268 Base-Backbone interact. energy: 0.366 local terms energy: -201.413416 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 9.624 (S_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: 336 Temperature: 1.221429 Total energy: -708.206963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.206963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.384371 (E_RNA) where: Base-Base interactions energy: -504.222 where: short stacking energy: -179.059 Base-Backbone interact. energy: 3.861 local terms energy: -213.023608 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -584.547060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971621 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.015 local terms energy: -179.969914 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -504.532444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096221 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -127.755 Base-Backbone interact. energy: -1.893 local terms energy: -158.159926 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 8.564 (S_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: 337 Temperature: 0.900000 Total energy: -826.188574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.188574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.511004 (E_RNA) where: Base-Base interactions energy: -586.671 where: short stacking energy: -214.679 Base-Backbone interact. energy: -3.979 local terms energy: -242.860542 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -774.835967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.835967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.902783 (E_RNA) where: Base-Base interactions energy: -548.897 where: short stacking energy: -187.098 Base-Backbone interact. energy: -4.966 local terms energy: -225.039719 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -803.881577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.881577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.475127 (E_RNA) where: Base-Base interactions energy: -565.746 where: short stacking energy: -205.225 Base-Backbone interact. energy: 1.189 local terms energy: -239.917784 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.594 (S_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: 337 Temperature: 1.092857 Total energy: -769.600547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.600547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.122163 (E_RNA) where: Base-Base interactions energy: -543.341 where: short stacking energy: -200.344 Base-Backbone interact. energy: -0.737 local terms energy: -234.044102 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 8.522 (S_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: 337 Temperature: 1.157143 Total energy: -639.924083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.924083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.362120 (E_RNA) where: Base-Base interactions energy: -459.057 where: short stacking energy: -155.469 Base-Backbone interact. energy: -1.825 local terms energy: -185.481062 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -704.690550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.690550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.472190 (E_RNA) where: Base-Base interactions energy: -515.165 where: short stacking energy: -183.548 Base-Backbone interact. energy: 1.946 local terms energy: -196.253398 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -577.808989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110920 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -147.815 Base-Backbone interact. energy: -1.585 local terms energy: -174.076485 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 13.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -540.279225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.153052 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -135.729 Base-Backbone interact. energy: -3.523 local terms energy: -150.800554 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 6.874 (S_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: 338 Temperature: 0.900000 Total energy: -813.374007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.374007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.253841 (E_RNA) where: Base-Base interactions energy: -590.501 where: short stacking energy: -211.306 Base-Backbone interact. energy: -2.107 local terms energy: -228.645873 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -766.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.261489 (E_RNA) where: Base-Base interactions energy: -552.172 where: short stacking energy: -193.397 Base-Backbone interact. energy: -1.269 local terms energy: -218.820563 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -771.897032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.897032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.550596 (E_RNA) where: Base-Base interactions energy: -547.016 where: short stacking energy: -198.806 Base-Backbone interact. energy: -1.963 local terms energy: -223.570996 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.654 (S_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: 338 Temperature: 1.092857 Total energy: -744.458499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.458499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.092379 (E_RNA) where: Base-Base interactions energy: -537.504 where: short stacking energy: -209.882 Base-Backbone interact. energy: -0.175 local terms energy: -217.414228 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -697.434578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.434578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.824458 (E_RNA) where: Base-Base interactions energy: -508.569 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.990 local terms energy: -192.265075 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -602.054165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.054165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.925844 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.479 local terms energy: -199.636400 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 10.872 (S_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: 338 Temperature: 1.285714 Total energy: -582.309028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.309028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857972 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -154.686 Base-Backbone interact. energy: -1.748 local terms energy: -166.881098 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -537.810318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.810318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394148 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -139.393 Base-Backbone interact. energy: 4.615 local terms energy: -156.269098 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -817.326977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.326977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.656170 (E_RNA) where: Base-Base interactions energy: -588.641 where: short stacking energy: -217.153 Base-Backbone interact. energy: -1.488 local terms energy: -233.526690 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 6.329 (S_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: 339 Temperature: 0.964286 Total energy: -802.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.613557 (E_RNA) where: Base-Base interactions energy: -577.064 where: short stacking energy: -208.218 Base-Backbone interact. energy: 0.380 local terms energy: -226.929351 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -768.011282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.011282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.394328 (E_RNA) where: Base-Base interactions energy: -541.653 where: short stacking energy: -198.537 Base-Backbone interact. energy: -2.585 local terms energy: -228.156413 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 4.383 (S_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: 339 Temperature: 1.092857 Total energy: -751.699978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.699978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.489873 (E_RNA) where: Base-Base interactions energy: -540.513 where: short stacking energy: -204.325 Base-Backbone interact. energy: -0.188 local terms energy: -218.789240 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -670.497097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.497097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.373198 (E_RNA) where: Base-Base interactions energy: -478.378 where: short stacking energy: -187.691 Base-Backbone interact. energy: -2.879 local terms energy: -193.116770 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 3.876 (S_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: 1.221429 Total energy: -611.106500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.106500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.802630 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -150.242 Base-Backbone interact. energy: -1.200 local terms energy: -184.236592 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 3.696 (S_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: 339 Temperature: 1.285714 Total energy: -595.684445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149358 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -161.935 Base-Backbone interact. energy: -1.248 local terms energy: -169.749059 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -601.647855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316903 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.536 local terms energy: -179.690987 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -815.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.972501 (E_RNA) where: Base-Base interactions energy: -584.199 where: short stacking energy: -217.043 Base-Backbone interact. energy: -2.694 local terms energy: -235.079828 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -797.259738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.259738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.217435 (E_RNA) where: Base-Base interactions energy: -569.653 where: short stacking energy: -202.347 Base-Backbone interact. energy: 6.248 local terms energy: -234.812580 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -766.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.204924 (E_RNA) where: Base-Base interactions energy: -540.837 where: short stacking energy: -198.480 Base-Backbone interact. energy: -2.212 local terms energy: -228.156413 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 4.439 (S_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: 340 Temperature: 1.092857 Total energy: -739.427025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.427025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.464070 (E_RNA) where: Base-Base interactions energy: -542.676 where: short stacking energy: -201.096 Base-Backbone interact. energy: 2.240 local terms energy: -209.027731 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -670.417859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.417859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.917444 (E_RNA) where: Base-Base interactions energy: -460.574 where: short stacking energy: -175.789 Base-Backbone interact. energy: -0.985 local terms energy: -213.357707 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 4.500 (S_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: 340 Temperature: 1.221429 Total energy: -607.984561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.688532 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -174.106 Base-Backbone interact. energy: 0.617 local terms energy: -170.262800 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -596.661495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876403 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -157.745 Base-Backbone interact. energy: -2.607 local terms energy: -175.306152 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 15.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -571.830567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381971 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.204 local terms energy: -169.077286 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -838.900750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.596407 (E_RNA) where: Base-Base interactions energy: -601.893 where: short stacking energy: -227.702 Base-Backbone interact. energy: -1.548 local terms energy: -242.154526 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 6.696 (S_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: 341 Temperature: 0.964286 Total energy: -776.747280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.747280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.252345 (E_RNA) where: Base-Base interactions energy: -548.059 where: short stacking energy: -204.363 Base-Backbone interact. energy: -2.081 local terms energy: -227.112231 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -729.535407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.535407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.438450 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -185.424 Base-Backbone interact. energy: -0.705 local terms energy: -215.237566 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 4.903 (S_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: 341 Temperature: 1.092857 Total energy: -737.694157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.694157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.047453 (E_RNA) where: Base-Base interactions energy: -538.383 where: short stacking energy: -205.668 Base-Backbone interact. energy: -2.220 local terms energy: -206.444858 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -696.655161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.655161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.646883 (E_RNA) where: Base-Base interactions energy: -507.863 where: short stacking energy: -180.692 Base-Backbone interact. energy: 0.854 local terms energy: -192.637571 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 2.992 (S_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: 341 Temperature: 1.221429 Total energy: -633.511699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.511699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.790167 (E_RNA) where: Base-Base interactions energy: -463.278 where: short stacking energy: -174.040 Base-Backbone interact. energy: -2.175 local terms energy: -177.336876 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -585.040683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686684 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -167.518 Base-Backbone interact. energy: -3.182 local terms energy: -163.297725 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -536.724876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978162 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -141.585 Base-Backbone interact. energy: 6.861 local terms energy: -155.004279 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 11.253 (S_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: 342 Temperature: 0.900000 Total energy: -819.491084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.491084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.686854 (E_RNA) where: Base-Base interactions energy: -579.794 where: short stacking energy: -212.125 Base-Backbone interact. energy: -1.134 local terms energy: -242.759283 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 4.196 (S_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: 342 Temperature: 0.964286 Total energy: -794.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.249511 (E_RNA) where: Base-Base interactions energy: -568.585 where: short stacking energy: -209.462 Base-Backbone interact. energy: -0.620 local terms energy: -226.044406 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -741.628158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.628158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.771688 (E_RNA) where: Base-Base interactions energy: -528.148 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.467 local terms energy: -222.156513 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -733.855572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.080112 (E_RNA) where: Base-Base interactions energy: -525.221 where: short stacking energy: -194.258 Base-Backbone interact. energy: -1.253 local terms energy: -210.606078 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 3.225 (S_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: 342 Temperature: 1.157143 Total energy: -651.680027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.680027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.869720 (E_RNA) where: Base-Base interactions energy: -471.782 where: short stacking energy: -178.154 Base-Backbone interact. energy: -2.969 local terms energy: -185.118321 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -660.237573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.237573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.123842 (E_RNA) where: Base-Base interactions energy: -474.954 where: short stacking energy: -180.290 Base-Backbone interact. energy: -1.705 local terms energy: -190.464778 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -573.169654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.169654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808502 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -142.941 Base-Backbone interact. energy: -1.553 local terms energy: -150.153853 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 13.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -574.497683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343209 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -151.545 Base-Backbone interact. energy: -1.822 local terms energy: -148.449882 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 9.846 (S_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: 343 Temperature: 0.900000 Total energy: -811.072574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.072574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.913966 (E_RNA) where: Base-Base interactions energy: -583.977 where: short stacking energy: -214.990 Base-Backbone interact. energy: 0.463 local terms energy: -235.399381 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -812.244947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.244947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.553054 (E_RNA) where: Base-Base interactions energy: -575.688 where: short stacking energy: -199.419 Base-Backbone interact. energy: -0.548 local terms energy: -236.316576 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -776.554076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.554076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.413091 (E_RNA) where: Base-Base interactions energy: -568.344 where: short stacking energy: -224.338 Base-Backbone interact. energy: -0.887 local terms energy: -215.182279 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 7.859 (S_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: 343 Temperature: 1.092857 Total energy: -726.854865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.854865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.509216 (E_RNA) where: Base-Base interactions energy: -520.961 where: short stacking energy: -191.997 Base-Backbone interact. energy: 0.178 local terms energy: -208.725933 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 2.654 (S_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: 343 Temperature: 1.157143 Total energy: -663.144396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.144396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.858687 (E_RNA) where: Base-Base interactions energy: -475.980 where: short stacking energy: -176.063 Base-Backbone interact. energy: -1.678 local terms energy: -195.200619 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -665.334930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.334930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.709172 (E_RNA) where: Base-Base interactions energy: -484.740 where: short stacking energy: -176.670 Base-Backbone interact. energy: 1.438 local terms energy: -187.407157 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -613.829336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.829336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.681107 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.708 local terms energy: -178.793506 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 9.852 (S_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: 343 Temperature: 1.350000 Total energy: -532.077828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.077828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463112 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -140.253 Base-Backbone interact. energy: 0.570 local terms energy: -155.989211 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 19.385 (S_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: 344 Temperature: 0.900000 Total energy: -815.517582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.517582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.469033 (E_RNA) where: Base-Base interactions energy: -591.643 where: short stacking energy: -224.212 Base-Backbone interact. energy: -1.163 local terms energy: -234.662657 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: 11.951 (S_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: 344 Temperature: 0.964286 Total energy: -809.370066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.370066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.154031 (E_RNA) where: Base-Base interactions energy: -579.006 where: short stacking energy: -212.009 Base-Backbone interact. energy: -0.938 local terms energy: -230.210360 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -774.889351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.889351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.300755 (E_RNA) where: Base-Base interactions energy: -550.870 where: short stacking energy: -211.404 Base-Backbone interact. energy: -0.111 local terms energy: -233.319411 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 9.411 (S_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: 344 Temperature: 1.092857 Total energy: -719.576690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.018160 (E_RNA) where: Base-Base interactions energy: -509.964 where: short stacking energy: -203.080 Base-Backbone interact. energy: -1.980 local terms energy: -211.074583 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -680.606910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.606910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.973078 (E_RNA) where: Base-Base interactions energy: -479.298 where: short stacking energy: -182.533 Base-Backbone interact. energy: -0.942 local terms energy: -208.732380 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 8.366 (S_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: 344 Temperature: 1.221429 Total energy: -656.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.147871 (E_RNA) where: Base-Base interactions energy: -471.184 where: short stacking energy: -168.881 Base-Backbone interact. energy: 0.991 local terms energy: -192.955212 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -583.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297224 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -159.910 Base-Backbone interact. energy: 1.076 local terms energy: -162.952720 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -555.444791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659249 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -130.565 Base-Backbone interact. energy: -1.403 local terms energy: -165.315577 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 17.214 (S_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: 345 Temperature: 0.900000 Total energy: -816.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.374030 (E_RNA) where: Base-Base interactions energy: -589.066 where: short stacking energy: -215.936 Base-Backbone interact. energy: -2.132 local terms energy: -236.175260 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 11.318 (S_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: 345 Temperature: 0.964286 Total energy: -816.867200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.867200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.861861 (E_RNA) where: Base-Base interactions energy: -577.943 where: short stacking energy: -208.082 Base-Backbone interact. energy: -1.411 local terms energy: -238.507957 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -767.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.694174 (E_RNA) where: Base-Base interactions energy: -547.340 where: short stacking energy: -211.070 Base-Backbone interact. energy: 1.448 local terms energy: -229.802014 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 8.361 (S_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: 345 Temperature: 1.092857 Total energy: -724.174768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.174768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.263329 (E_RNA) where: Base-Base interactions energy: -532.244 where: short stacking energy: -197.546 Base-Backbone interact. energy: -0.259 local terms energy: -194.760686 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -689.003758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.003758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.843659 (E_RNA) where: Base-Base interactions energy: -480.728 where: short stacking energy: -184.498 Base-Backbone interact. energy: 3.442 local terms energy: -216.557708 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -678.877534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.877534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.022139 (E_RNA) where: Base-Base interactions energy: -491.055 where: short stacking energy: -181.237 Base-Backbone interact. energy: -2.884 local terms energy: -193.082820 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -600.018504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138306 (E_RNA) where: Base-Base interactions energy: -446.220 where: short stacking energy: -162.697 Base-Backbone interact. energy: 1.194 local terms energy: -158.112335 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -532.033663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490328 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.911 local terms energy: -182.137656 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 11.457 (S_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: 346 Temperature: 0.900000 Total energy: -834.429674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.429674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.718035 (E_RNA) where: Base-Base interactions energy: -593.277 where: short stacking energy: -214.711 Base-Backbone interact. energy: -0.722 local terms energy: -240.719578 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.288 (S_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: 346 Temperature: 0.964286 Total energy: -783.969257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.969257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.591424 (E_RNA) where: Base-Base interactions energy: -567.455 where: short stacking energy: -196.187 Base-Backbone interact. energy: -0.344 local terms energy: -224.792622 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -767.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.562209 (E_RNA) where: Base-Base interactions energy: -549.910 where: short stacking energy: -209.377 Base-Backbone interact. energy: 1.041 local terms energy: -226.692775 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 7.986 (S_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: 346 Temperature: 1.092857 Total energy: -709.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.412549 (E_RNA) where: Base-Base interactions energy: -508.058 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.354 local terms energy: -206.000502 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 4.839 (S_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: 346 Temperature: 1.157143 Total energy: -691.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.755309 (E_RNA) where: Base-Base interactions energy: -507.852 where: short stacking energy: -198.470 Base-Backbone interact. energy: 1.910 local terms energy: -190.813146 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 5.657 (S_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: 346 Temperature: 1.221429 Total energy: -668.343810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.343810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.008101 (E_RNA) where: Base-Base interactions energy: -489.922 where: short stacking energy: -182.492 Base-Backbone interact. energy: 2.284 local terms energy: -189.370954 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -614.022216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.513709 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -151.858 Base-Backbone interact. energy: 1.336 local terms energy: -181.591943 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 5.491 (S_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: 346 Temperature: 1.350000 Total energy: -552.183054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368949 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -149.627 Base-Backbone interact. energy: 4.046 local terms energy: -159.382345 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 11.186 (S_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: 347 Temperature: 0.900000 Total energy: -819.389040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.389040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.082096 (E_RNA) where: Base-Base interactions energy: -583.294 where: short stacking energy: -198.257 Base-Backbone interact. energy: 0.955 local terms energy: -237.743330 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.693 (S_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: 347 Temperature: 0.964286 Total energy: -808.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.944790 (E_RNA) where: Base-Base interactions energy: -584.400 where: short stacking energy: -215.445 Base-Backbone interact. energy: -1.083 local terms energy: -230.461263 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -778.867507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.867507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.206422 (E_RNA) where: Base-Base interactions energy: -574.567 where: short stacking energy: -221.778 Base-Backbone interact. energy: 2.608 local terms energy: -213.247015 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -700.036957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.036957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.280092 (E_RNA) where: Base-Base interactions energy: -497.067 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.369 local terms energy: -204.843954 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 2.243 (S_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: 347 Temperature: 1.157143 Total energy: -703.817488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.817488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.997836 (E_RNA) where: Base-Base interactions energy: -513.419 where: short stacking energy: -191.314 Base-Backbone interact. energy: 1.596 local terms energy: -203.174937 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -693.147054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.147054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.230200 (E_RNA) where: Base-Base interactions energy: -513.238 where: short stacking energy: -182.744 Base-Backbone interact. energy: 6.844 local terms energy: -189.836692 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -628.351930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.351930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.891246 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -171.499 Base-Backbone interact. energy: 0.227 local terms energy: -191.762037 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 7.539 (S_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: 347 Temperature: 1.350000 Total energy: -548.604532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375295 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -141.271 Base-Backbone interact. energy: 4.407 local terms energy: -169.726648 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -817.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.025113 (E_RNA) where: Base-Base interactions energy: -584.686 where: short stacking energy: -218.527 Base-Backbone interact. energy: -2.813 local terms energy: -234.526257 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 4.616 (S_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: 348 Temperature: 0.964286 Total energy: -818.663988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.663988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.561329 (E_RNA) where: Base-Base interactions energy: -572.903 where: short stacking energy: -219.030 Base-Backbone interact. energy: -2.106 local terms energy: -244.552185 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -776.053059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.053059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.448261 (E_RNA) where: Base-Base interactions energy: -551.850 where: short stacking energy: -224.381 Base-Backbone interact. energy: 0.177 local terms energy: -234.775272 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -722.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.845563 (E_RNA) where: Base-Base interactions energy: -516.419 where: short stacking energy: -185.784 Base-Backbone interact. energy: -0.386 local terms energy: -209.040074 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -721.091109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.091109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.655764 (E_RNA) where: Base-Base interactions energy: -521.620 where: short stacking energy: -200.818 Base-Backbone interact. energy: -1.328 local terms energy: -203.707281 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 5.565 (S_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: 348 Temperature: 1.221429 Total energy: -659.230079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.132554 (E_RNA) where: Base-Base interactions energy: -482.729 where: short stacking energy: -164.114 Base-Backbone interact. energy: -2.543 local terms energy: -182.860228 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -621.029554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.029554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.537448 (E_RNA) where: Base-Base interactions energy: -456.699 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.784 local terms energy: -165.054376 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 1.508 (S_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: 348 Temperature: 1.350000 Total energy: -548.635682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.635682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794431 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -141.300 Base-Backbone interact. energy: 4.452 local terms energy: -157.661700 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -811.685036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.685036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.910247 (E_RNA) where: Base-Base interactions energy: -578.820 where: short stacking energy: -204.692 Base-Backbone interact. energy: -1.710 local terms energy: -234.379853 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -807.641511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.641511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.424268 (E_RNA) where: Base-Base interactions energy: -575.367 where: short stacking energy: -208.430 Base-Backbone interact. energy: -1.939 local terms energy: -231.118805 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -773.892416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.892416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.071620 (E_RNA) where: Base-Base interactions energy: -566.747 where: short stacking energy: -224.638 Base-Backbone interact. energy: -1.636 local terms energy: -214.689358 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -711.800935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.800935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.391582 (E_RNA) where: Base-Base interactions energy: -518.731 where: short stacking energy: -205.684 Base-Backbone interact. energy: -1.534 local terms energy: -198.126728 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 6.591 (S_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: 349 Temperature: 1.157143 Total energy: -690.072106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.072106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.182223 (E_RNA) where: Base-Base interactions energy: -497.234 where: short stacking energy: -178.774 Base-Backbone interact. energy: 0.961 local terms energy: -199.909464 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -688.078482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.078482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.415430 (E_RNA) where: Base-Base interactions energy: -495.199 where: short stacking energy: -169.532 Base-Backbone interact. energy: 3.495 local terms energy: -205.711802 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -622.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.980005 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -160.754 Base-Backbone interact. energy: -2.338 local terms energy: -196.174939 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -570.333438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202562 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -150.805 Base-Backbone interact. energy: -1.184 local terms energy: -174.304146 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 20.869 (S_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: 350 Temperature: 0.900000 Total energy: -823.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.370602 (E_RNA) where: Base-Base interactions energy: -582.966 where: short stacking energy: -215.165 Base-Backbone interact. energy: -1.674 local terms energy: -242.729986 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -783.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.196911 (E_RNA) where: Base-Base interactions energy: -549.655 where: short stacking energy: -190.362 Base-Backbone interact. energy: 1.830 local terms energy: -236.371702 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -764.794611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.794611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.230753 (E_RNA) where: Base-Base interactions energy: -555.103 where: short stacking energy: -220.288 Base-Backbone interact. energy: -0.708 local terms energy: -218.419876 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -728.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.759947 (E_RNA) where: Base-Base interactions energy: -519.670 where: short stacking energy: -200.678 Base-Backbone interact. energy: 0.202 local terms energy: -216.291961 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -59.277 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -675.317472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.317472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.973417 (E_RNA) where: Base-Base interactions energy: -499.790 where: short stacking energy: -168.795 Base-Backbone interact. energy: 0.993 local terms energy: -183.176455 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 6.656 (S_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: 350 Temperature: 1.221429 Total energy: -674.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.240931 (E_RNA) where: Base-Base interactions energy: -479.520 where: short stacking energy: -174.435 Base-Backbone interact. energy: -1.737 local terms energy: -196.983668 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -619.467736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.467736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.700481 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -156.781 Base-Backbone interact. energy: 0.816 local terms energy: -190.259331 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 14.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -603.053990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841130 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.707 local terms energy: -182.820872 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -833.565041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.565041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.120741 (E_RNA) where: Base-Base interactions energy: -588.016 where: short stacking energy: -214.114 Base-Backbone interact. energy: -0.772 local terms energy: -250.333694 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -790.514832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.514832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.201740 (E_RNA) where: Base-Base interactions energy: -576.461 where: short stacking energy: -214.727 Base-Backbone interact. energy: -0.923 local terms energy: -220.817286 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -762.985198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.985198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.177432 (E_RNA) where: Base-Base interactions energy: -559.480 where: short stacking energy: -202.437 Base-Backbone interact. energy: -2.392 local terms energy: -202.306222 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -718.741858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.741858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.848879 (E_RNA) where: Base-Base interactions energy: -518.365 where: short stacking energy: -191.315 Base-Backbone interact. energy: 0.054 local terms energy: -206.538230 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -676.718337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.718337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.938026 (E_RNA) where: Base-Base interactions energy: -478.385 where: short stacking energy: -181.101 Base-Backbone interact. energy: -2.728 local terms energy: -202.825578 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -632.048066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.048066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.549243 (E_RNA) where: Base-Base interactions energy: -456.732 where: short stacking energy: -176.440 Base-Backbone interact. energy: 0.726 local terms energy: -189.543584 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 13.501 (S_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: 351 Temperature: 1.285714 Total energy: -644.332032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.332032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.675222 (E_RNA) where: Base-Base interactions energy: -466.517 where: short stacking energy: -159.394 Base-Backbone interact. energy: 1.148 local terms energy: -182.305903 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -622.977273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.977273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.942680 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -166.454 Base-Backbone interact. energy: -1.923 local terms energy: -192.823255 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -801.503535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.405704 (E_RNA) where: Base-Base interactions energy: -563.508 where: short stacking energy: -213.875 Base-Backbone interact. energy: -1.303 local terms energy: -244.593990 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 7.902 (S_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: 352 Temperature: 0.964286 Total energy: -793.631363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.631363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.401304 (E_RNA) where: Base-Base interactions energy: -567.224 where: short stacking energy: -210.691 Base-Backbone interact. energy: -1.164 local terms energy: -229.013407 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -759.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.518477 (E_RNA) where: Base-Base interactions energy: -541.846 where: short stacking energy: -201.606 Base-Backbone interact. energy: 0.737 local terms energy: -223.409168 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -741.971753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.477461 (E_RNA) where: Base-Base interactions energy: -541.644 where: short stacking energy: -198.915 Base-Backbone interact. energy: -1.871 local terms energy: -199.962979 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 1.506 (S_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: 352 Temperature: 1.157143 Total energy: -630.644867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.644867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.426902 (E_RNA) where: Base-Base interactions energy: -458.315 where: short stacking energy: -177.826 Base-Backbone interact. energy: -1.442 local terms energy: -183.670196 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 12.782 (S_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: 352 Temperature: 1.221429 Total energy: -644.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.140693 (E_RNA) where: Base-Base interactions energy: -456.332 where: short stacking energy: -159.024 Base-Backbone interact. energy: -1.165 local terms energy: -190.643967 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -617.534314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.534314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.508655 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.764 local terms energy: -171.722531 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -631.947084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.947084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.054218 (E_RNA) where: Base-Base interactions energy: -463.615 where: short stacking energy: -165.096 Base-Backbone interact. energy: 1.038 local terms energy: -172.477587 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -790.225481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.052315 (E_RNA) where: Base-Base interactions energy: -563.398 where: short stacking energy: -207.783 Base-Backbone interact. energy: -0.353 local terms energy: -236.301134 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 9.827 (S_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: 0.964286 Total energy: -797.204795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.204795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.777814 (E_RNA) where: Base-Base interactions energy: -575.972 where: short stacking energy: -206.635 Base-Backbone interact. energy: -1.845 local terms energy: -223.961359 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -741.768852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.768852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.721446 (E_RNA) where: Base-Base interactions energy: -526.789 where: short stacking energy: -187.339 Base-Backbone interact. energy: -1.307 local terms energy: -217.626214 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -759.992369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.992369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.366872 (E_RNA) where: Base-Base interactions energy: -545.798 where: short stacking energy: -194.935 Base-Backbone interact. energy: -2.134 local terms energy: -212.434949 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -641.913494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.913494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.713348 (E_RNA) where: Base-Base interactions energy: -452.859 where: short stacking energy: -175.741 Base-Backbone interact. energy: -1.123 local terms energy: -199.730824 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -649.170322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.170322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.111163 (E_RNA) where: Base-Base interactions energy: -470.859 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.419 local terms energy: -184.833144 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 6.941 (S_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: 353 Temperature: 1.285714 Total energy: -610.958503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.946554 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -156.459 Base-Backbone interact. energy: -1.701 local terms energy: -176.528612 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -627.784697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.784697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.552441 (E_RNA) where: Base-Base interactions energy: -463.174 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.767 local terms energy: -170.611931 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -819.704038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.704038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.994389 (E_RNA) where: Base-Base interactions energy: -599.054 where: short stacking energy: -226.540 Base-Backbone interact. energy: -1.044 local terms energy: -222.896718 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -796.127923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.127923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.804821 (E_RNA) where: Base-Base interactions energy: -561.785 where: short stacking energy: -216.847 Base-Backbone interact. energy: -1.765 local terms energy: -240.255076 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -784.772407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.772407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.723114 (E_RNA) where: Base-Base interactions energy: -564.124 where: short stacking energy: -216.482 Base-Backbone interact. energy: -0.676 local terms energy: -220.923874 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -701.858184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.858184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.962216 (E_RNA) where: Base-Base interactions energy: -512.846 where: short stacking energy: -180.039 Base-Backbone interact. energy: -1.205 local terms energy: -190.911309 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -665.989103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.989103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.988487 (E_RNA) where: Base-Base interactions energy: -479.346 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.242 local terms energy: -198.400580 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 11.999 (S_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: 354 Temperature: 1.221429 Total energy: -632.891612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.891612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.224267 (E_RNA) where: Base-Base interactions energy: -457.682 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.878 local terms energy: -183.664824 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 9.333 (S_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: 354 Temperature: 1.285714 Total energy: -640.027362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.027362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.708867 (E_RNA) where: Base-Base interactions energy: -461.446 where: short stacking energy: -162.601 Base-Backbone interact. energy: 0.951 local terms energy: -185.213681 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -600.387181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155786 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -162.512 Base-Backbone interact. energy: 2.007 local terms energy: -182.104409 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -826.811816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.811816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.223029 (E_RNA) where: Base-Base interactions energy: -581.384 where: short stacking energy: -215.122 Base-Backbone interact. energy: -2.001 local terms energy: -246.838355 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -798.321386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.321386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.475768 (E_RNA) where: Base-Base interactions energy: -567.072 where: short stacking energy: -206.745 Base-Backbone interact. energy: -2.939 local terms energy: -237.464725 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -760.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.740731 (E_RNA) where: Base-Base interactions energy: -550.214 where: short stacking energy: -198.608 Base-Backbone interact. energy: 0.180 local terms energy: -210.706986 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.562 (S_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: 355 Temperature: 1.092857 Total energy: -696.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.913675 (E_RNA) where: Base-Base interactions energy: -505.163 where: short stacking energy: -193.427 Base-Backbone interact. energy: -0.628 local terms energy: -197.122572 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -694.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.568958 (E_RNA) where: Base-Base interactions energy: -520.826 where: short stacking energy: -197.900 Base-Backbone interact. energy: 4.353 local terms energy: -184.096006 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -663.721069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.721069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.071560 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -157.075 Base-Backbone interact. energy: -1.693 local terms energy: -185.422938 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 5.350 (S_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: 355 Temperature: 1.285714 Total energy: -609.072616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.488638 (E_RNA) where: Base-Base interactions energy: -450.147 where: short stacking energy: -167.968 Base-Backbone interact. energy: -1.120 local terms energy: -175.221492 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -557.181839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344206 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -150.352 Base-Backbone interact. energy: -1.517 local terms energy: -169.693918 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -820.383560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.383560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.122659 (E_RNA) where: Base-Base interactions energy: -581.455 where: short stacking energy: -224.936 Base-Backbone interact. energy: -0.846 local terms energy: -241.821860 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -815.959572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.959572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.725560 (E_RNA) where: Base-Base interactions energy: -579.623 where: short stacking energy: -212.118 Base-Backbone interact. energy: -2.002 local terms energy: -243.100520 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -768.112794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.112794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.975475 (E_RNA) where: Base-Base interactions energy: -545.918 where: short stacking energy: -206.213 Base-Backbone interact. energy: -0.714 local terms energy: -222.343545 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.863 (S_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: 356 Temperature: 1.092857 Total energy: -709.932124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.932124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.091675 (E_RNA) where: Base-Base interactions energy: -519.863 where: short stacking energy: -196.610 Base-Backbone interact. energy: -2.117 local terms energy: -196.112324 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -707.849518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.849518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.263318 (E_RNA) where: Base-Base interactions energy: -511.781 where: short stacking energy: -178.999 Base-Backbone interact. energy: 0.095 local terms energy: -198.577197 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -679.584021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.584021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.371139 (E_RNA) where: Base-Base interactions energy: -477.109 where: short stacking energy: -177.247 Base-Backbone interact. energy: 1.867 local terms energy: -213.129147 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -572.395354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802815 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -146.098 Base-Backbone interact. energy: -1.929 local terms energy: -167.711470 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -539.878916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757580 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -151.400 Base-Backbone interact. energy: 0.448 local terms energy: -154.695309 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 11.879 (S_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: 357 Temperature: 0.900000 Total energy: -811.598192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.598192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.178740 (E_RNA) where: Base-Base interactions energy: -578.859 where: short stacking energy: -209.169 Base-Backbone interact. energy: -1.593 local terms energy: -236.726150 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 5.581 (S_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: 357 Temperature: 0.964286 Total energy: -773.129115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.129115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.701110 (E_RNA) where: Base-Base interactions energy: -544.528 where: short stacking energy: -200.337 Base-Backbone interact. energy: -0.916 local terms energy: -228.257481 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -798.683072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.683072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.624424 (E_RNA) where: Base-Base interactions energy: -572.711 where: short stacking energy: -203.418 Base-Backbone interact. energy: -0.479 local terms energy: -234.434636 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 8.941 (S_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: 357 Temperature: 1.092857 Total energy: -715.068460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.068460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.100341 (E_RNA) where: Base-Base interactions energy: -524.737 where: short stacking energy: -181.647 Base-Backbone interact. energy: -1.732 local terms energy: -195.631519 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -722.091549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.091549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.254311 (E_RNA) where: Base-Base interactions energy: -517.088 where: short stacking energy: -189.267 Base-Backbone interact. energy: 0.892 local terms energy: -208.058813 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -649.739201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.026261 (E_RNA) where: Base-Base interactions energy: -463.681 where: short stacking energy: -180.990 Base-Backbone interact. energy: -1.624 local terms energy: -189.721108 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -587.211328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.452063 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -162.142 Base-Backbone interact. energy: 3.935 local terms energy: -167.945966 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -594.840537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903425 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -162.030 Base-Backbone interact. energy: 1.370 local terms energy: -174.258883 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 12.063 (S_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: 358 Temperature: 0.900000 Total energy: -808.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.641470 (E_RNA) where: Base-Base interactions energy: -578.690 where: short stacking energy: -213.251 Base-Backbone interact. energy: 0.795 local terms energy: -234.746819 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 4.509 (S_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: 358 Temperature: 0.964286 Total energy: -794.680679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.680679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.552924 (E_RNA) where: Base-Base interactions energy: -574.514 where: short stacking energy: -207.087 Base-Backbone interact. energy: -1.136 local terms energy: -219.903071 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -778.994636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.994636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.705544 (E_RNA) where: Base-Base interactions energy: -551.753 where: short stacking energy: -215.396 Base-Backbone interact. energy: 0.024 local terms energy: -236.977305 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 9.711 (S_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: 358 Temperature: 1.092857 Total energy: -708.547817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.547817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.782482 (E_RNA) where: Base-Base interactions energy: -516.857 where: short stacking energy: -185.859 Base-Backbone interact. energy: 0.485 local terms energy: -201.410055 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 9.235 (S_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: 358 Temperature: 1.157143 Total energy: -690.683738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.683738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.391306 (E_RNA) where: Base-Base interactions energy: -515.402 where: short stacking energy: -182.560 Base-Backbone interact. energy: 4.056 local terms energy: -183.045346 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -655.015657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.015657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.514797 (E_RNA) where: Base-Base interactions energy: -470.277 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.556 local terms energy: -192.681484 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 8.499 (S_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: 1.285714 Total energy: -592.881860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604360 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -164.846 Base-Backbone interact. energy: 3.251 local terms energy: -195.159307 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -615.767948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.767948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.290732 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -166.594 Base-Backbone interact. energy: -1.709 local terms energy: -173.602796 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -798.136057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.136057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.088849 (E_RNA) where: Base-Base interactions energy: -578.141 where: short stacking energy: -213.141 Base-Backbone interact. energy: -0.636 local terms energy: -224.311243 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -781.723052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.723052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.417872 (E_RNA) where: Base-Base interactions energy: -562.444 where: short stacking energy: -212.773 Base-Backbone interact. energy: 1.007 local terms energy: -226.981008 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -761.358831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.358831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.058410 (E_RNA) where: Base-Base interactions energy: -548.598 where: short stacking energy: -201.162 Base-Backbone interact. energy: -0.441 local terms energy: -213.019444 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.700 (S_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: 359 Temperature: 1.092857 Total energy: -723.968103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.672784 (E_RNA) where: Base-Base interactions energy: -509.914 where: short stacking energy: -175.531 Base-Backbone interact. energy: 0.794 local terms energy: -216.553164 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -702.223427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.223427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.405384 (E_RNA) where: Base-Base interactions energy: -514.443 where: short stacking energy: -188.012 Base-Backbone interact. energy: -0.893 local terms energy: -190.069614 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -641.552082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.552082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.677622 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -160.046 Base-Backbone interact. energy: 3.097 local terms energy: -191.865280 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 8.126 (S_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: 1.285714 Total energy: -571.194900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233334 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -149.772 Base-Backbone interact. energy: -1.398 local terms energy: -177.822911 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -599.865586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433694 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.211 local terms energy: -196.440251 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 10.568 (S_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: 360 Temperature: 0.900000 Total energy: -799.623254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.623254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.862019 (E_RNA) where: Base-Base interactions energy: -557.905 where: short stacking energy: -223.016 Base-Backbone interact. energy: -1.130 local terms energy: -244.826500 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -803.778260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.778260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.623832 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -206.256 Base-Backbone interact. energy: -0.822 local terms energy: -234.878179 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -802.722459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.722459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.051403 (E_RNA) where: Base-Base interactions energy: -567.317 where: short stacking energy: -210.894 Base-Backbone interact. energy: -0.204 local terms energy: -235.529718 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -738.431180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.431180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.954382 (E_RNA) where: Base-Base interactions energy: -534.799 where: short stacking energy: -197.020 Base-Backbone interact. energy: 0.548 local terms energy: -206.703863 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -710.686260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.686260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.940401 (E_RNA) where: Base-Base interactions energy: -511.050 where: short stacking energy: -200.400 Base-Backbone interact. energy: -1.005 local terms energy: -205.884963 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 7.254 (S_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: 1.221429 Total energy: -663.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.993240 (E_RNA) where: Base-Base interactions energy: -473.594 where: short stacking energy: -171.824 Base-Backbone interact. energy: -1.312 local terms energy: -196.087419 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 7.516 (S_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: 360 Temperature: 1.285714 Total energy: -595.810542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474955 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.877 local terms energy: -161.340825 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 6.664 (S_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: 360 Temperature: 1.350000 Total energy: -554.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024750 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.043 local terms energy: -179.607471 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 14.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -799.717983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.717983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.882457 (E_RNA) where: Base-Base interactions energy: -568.746 where: short stacking energy: -219.858 Base-Backbone interact. energy: 0.470 local terms energy: -236.605742 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -806.191629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.191629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.738671 (E_RNA) where: Base-Base interactions energy: -565.219 where: short stacking energy: -223.115 Base-Backbone interact. energy: -1.353 local terms energy: -240.166491 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -790.040523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.040523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.769746 (E_RNA) where: Base-Base interactions energy: -558.721 where: short stacking energy: -219.786 Base-Backbone interact. energy: -2.465 local terms energy: -236.584211 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -751.802331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.802331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.123727 (E_RNA) where: Base-Base interactions energy: -548.419 where: short stacking energy: -185.338 Base-Backbone interact. energy: -3.956 local terms energy: -201.748985 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -702.195973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.195973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.247256 (E_RNA) where: Base-Base interactions energy: -518.756 where: short stacking energy: -186.548 Base-Backbone interact. energy: -2.603 local terms energy: -185.887919 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -611.411347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.739690 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -154.233 Base-Backbone interact. energy: -2.186 local terms energy: -192.130538 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -611.101477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.101477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.867329 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -158.991 Base-Backbone interact. energy: 2.270 local terms energy: -186.264294 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -546.550397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010471 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -140.074 Base-Backbone interact. energy: 0.238 local terms energy: -170.262767 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 15.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -817.067799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.067799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.464634 (E_RNA) where: Base-Base interactions energy: -575.409 where: short stacking energy: -210.026 Base-Backbone interact. energy: -0.895 local terms energy: -241.160917 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -796.860980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.860980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.070022 (E_RNA) where: Base-Base interactions energy: -574.180 where: short stacking energy: -221.757 Base-Backbone interact. energy: 3.136 local terms energy: -230.025720 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -787.035635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.035635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.915539 (E_RNA) where: Base-Base interactions energy: -555.203 where: short stacking energy: -204.871 Base-Backbone interact. energy: -1.146 local terms energy: -238.567363 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: 7.880 (S_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: 362 Temperature: 1.092857 Total energy: -741.610296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.610296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.947227 (E_RNA) where: Base-Base interactions energy: -525.755 where: short stacking energy: -189.852 Base-Backbone interact. energy: -1.404 local terms energy: -221.788259 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -728.524497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.524497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.917916 (E_RNA) where: Base-Base interactions energy: -519.080 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.483 local terms energy: -215.355021 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 6.393 (S_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: 362 Temperature: 1.221429 Total energy: -593.374733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.532810 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.102 local terms energy: -174.924121 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -631.628728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.628728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.603803 (E_RNA) where: Base-Base interactions energy: -453.761 where: short stacking energy: -163.679 Base-Backbone interact. energy: -2.701 local terms energy: -182.141938 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -558.705869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920260 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -143.237 Base-Backbone interact. energy: 3.098 local terms energy: -176.455026 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -806.731334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.731334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.055169 (E_RNA) where: Base-Base interactions energy: -577.925 where: short stacking energy: -208.745 Base-Backbone interact. energy: -0.293 local terms energy: -228.837381 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -783.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.379668 (E_RNA) where: Base-Base interactions energy: -552.864 where: short stacking energy: -206.573 Base-Backbone interact. energy: 1.672 local terms energy: -236.187004 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -776.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.700387 (E_RNA) where: Base-Base interactions energy: -565.011 where: short stacking energy: -224.636 Base-Backbone interact. energy: -0.424 local terms energy: -219.264542 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -741.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.311189 (E_RNA) where: Base-Base interactions energy: -526.369 where: short stacking energy: -191.509 Base-Backbone interact. energy: -1.354 local terms energy: -217.587840 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 3.893 (S_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: 363 Temperature: 1.157143 Total energy: -705.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.780842 (E_RNA) where: Base-Base interactions energy: -504.992 where: short stacking energy: -179.651 Base-Backbone interact. energy: -1.532 local terms energy: -202.256933 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 3.402 (S_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: 1.221429 Total energy: -680.317013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.317013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.854821 (E_RNA) where: Base-Base interactions energy: -486.513 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.884 local terms energy: -197.457627 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -578.719145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612849 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -145.573 Base-Backbone interact. energy: -1.487 local terms energy: -162.984699 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 6.894 (S_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: 363 Temperature: 1.350000 Total energy: -571.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381737 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -155.740 Base-Backbone interact. energy: -1.327 local terms energy: -177.482602 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -790.110440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.110440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.943152 (E_RNA) where: Base-Base interactions energy: -558.247 where: short stacking energy: -194.922 Base-Backbone interact. energy: -2.174 local terms energy: -230.522654 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -770.949769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.949769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.092491 (E_RNA) where: Base-Base interactions energy: -563.577 where: short stacking energy: -215.453 Base-Backbone interact. energy: 0.154 local terms energy: -213.669782 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -772.053313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.053313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.434258 (E_RNA) where: Base-Base interactions energy: -563.421 where: short stacking energy: -212.063 Base-Backbone interact. energy: 4.053 local terms energy: -220.066127 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 7.381 (S_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: 364 Temperature: 1.092857 Total energy: -782.505737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.505737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.738929 (E_RNA) where: Base-Base interactions energy: -566.456 where: short stacking energy: -208.728 Base-Backbone interact. energy: -0.979 local terms energy: -216.303798 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 1.233 (S_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: 364 Temperature: 1.157143 Total energy: -712.671782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.671782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.587791 (E_RNA) where: Base-Base interactions energy: -520.676 where: short stacking energy: -182.614 Base-Backbone interact. energy: -0.746 local terms energy: -194.166507 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 2.916 (S_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: 1.221429 Total energy: -677.778029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.778029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.077405 (E_RNA) where: Base-Base interactions energy: -465.910 where: short stacking energy: -171.624 Base-Backbone interact. energy: -1.201 local terms energy: -215.965891 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 5.299 (S_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: 364 Temperature: 1.285714 Total energy: -621.259751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.259751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.695923 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.622 local terms energy: -201.829248 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -557.430075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329936 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -136.159 Base-Backbone interact. energy: -1.987 local terms energy: -180.785067 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -813.100983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.100983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.476640 (E_RNA) where: Base-Base interactions energy: -577.230 where: short stacking energy: -208.169 Base-Backbone interact. energy: -0.215 local terms energy: -236.031631 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -790.265596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.265596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.182577 (E_RNA) where: Base-Base interactions energy: -569.748 where: short stacking energy: -215.554 Base-Backbone interact. energy: 0.168 local terms energy: -234.602867 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 13.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -777.458149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.458149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.238265 (E_RNA) where: Base-Base interactions energy: -536.777 where: short stacking energy: -207.674 Base-Backbone interact. energy: -1.870 local terms energy: -243.591855 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -725.566722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.566722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.742622 (E_RNA) where: Base-Base interactions energy: -533.763 where: short stacking energy: -188.831 Base-Backbone interact. energy: -2.081 local terms energy: -192.899270 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -778.065006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.065006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.223974 (E_RNA) where: Base-Base interactions energy: -566.708 where: short stacking energy: -205.219 Base-Backbone interact. energy: 0.276 local terms energy: -212.791395 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -663.613653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.613653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.275216 (E_RNA) where: Base-Base interactions energy: -489.695 where: short stacking energy: -195.971 Base-Backbone interact. energy: -0.556 local terms energy: -178.023733 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -608.226250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.699297 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -147.167 Base-Backbone interact. energy: -2.116 local terms energy: -185.870410 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -581.504253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709312 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.095 local terms energy: -185.463124 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 16.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -818.623536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.623536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.741590 (E_RNA) where: Base-Base interactions energy: -593.291 where: short stacking energy: -214.862 Base-Backbone interact. energy: -0.726 local terms energy: -224.724119 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -790.917629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.917629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.150918 (E_RNA) where: Base-Base interactions energy: -573.918 where: short stacking energy: -213.948 Base-Backbone interact. energy: 0.166 local terms energy: -229.399119 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -731.493204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.493204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.046029 (E_RNA) where: Base-Base interactions energy: -527.683 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.658 local terms energy: -205.705511 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -733.164387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.164387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.277880 (E_RNA) where: Base-Base interactions energy: -535.371 where: short stacking energy: -202.770 Base-Backbone interact. energy: -1.202 local terms energy: -204.705315 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -732.940484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.940484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.629692 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -189.221 Base-Backbone interact. energy: 3.464 local terms energy: -201.949119 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 1.689 (S_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: 1.221429 Total energy: -673.271718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.271718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.361761 (E_RNA) where: Base-Base interactions energy: -474.258 where: short stacking energy: -176.522 Base-Backbone interact. energy: 0.096 local terms energy: -203.199501 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -637.469536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.469536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.999459 (E_RNA) where: Base-Base interactions energy: -456.460 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.293 local terms energy: -189.246831 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -555.881098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812736 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -142.055 Base-Backbone interact. energy: -3.197 local terms energy: -177.996586 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -818.285631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.285631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.870523 (E_RNA) where: Base-Base interactions energy: -588.386 where: short stacking energy: -203.991 Base-Backbone interact. energy: -1.613 local terms energy: -228.871476 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -789.746247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.746247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.442705 (E_RNA) where: Base-Base interactions energy: -569.631 where: short stacking energy: -221.967 Base-Backbone interact. energy: 0.831 local terms energy: -232.643408 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 11.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -737.175436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.175436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.387066 (E_RNA) where: Base-Base interactions energy: -534.878 where: short stacking energy: -189.990 Base-Backbone interact. energy: -0.839 local terms energy: -205.670386 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 4.212 (S_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: 367 Temperature: 1.092857 Total energy: -749.156460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.156460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.601466 (E_RNA) where: Base-Base interactions energy: -539.093 where: short stacking energy: -200.564 Base-Backbone interact. energy: -1.492 local terms energy: -210.016082 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -701.339895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.339895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.368919 (E_RNA) where: Base-Base interactions energy: -504.760 where: short stacking energy: -180.167 Base-Backbone interact. energy: 2.098 local terms energy: -207.707302 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -600.131289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288033 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -178.932 Base-Backbone interact. energy: -0.773 local terms energy: -179.686457 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 11.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -603.555521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.133742 (E_RNA) where: Base-Base interactions energy: -452.578 where: short stacking energy: -175.421 Base-Backbone interact. energy: -2.116 local terms energy: -167.439653 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 18.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -547.430330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625712 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -145.037 Base-Backbone interact. energy: 0.750 local terms energy: -163.445776 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 19.195 (S_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: 368 Temperature: 0.900000 Total energy: -843.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.967670 (E_RNA) where: Base-Base interactions energy: -607.953 where: short stacking energy: -224.113 Base-Backbone interact. energy: -1.281 local terms energy: -234.733894 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -808.706655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.706655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.850348 (E_RNA) where: Base-Base interactions energy: -572.492 where: short stacking energy: -219.936 Base-Backbone interact. energy: -0.504 local terms energy: -243.854729 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 8.144 (S_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: 368 Temperature: 1.028571 Total energy: -765.350770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.350770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.829834 (E_RNA) where: Base-Base interactions energy: -538.117 where: short stacking energy: -190.598 Base-Backbone interact. energy: -1.075 local terms energy: -226.637879 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -752.166679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.166679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.588108 (E_RNA) where: Base-Base interactions energy: -548.096 where: short stacking energy: -185.428 Base-Backbone interact. energy: 0.827 local terms energy: -206.319348 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -699.618725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.618725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.531796 (E_RNA) where: Base-Base interactions energy: -492.869 where: short stacking energy: -192.319 Base-Backbone interact. energy: 2.179 local terms energy: -219.841452 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -618.212554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.212554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.562809 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -166.107 Base-Backbone interact. energy: 0.094 local terms energy: -181.864715 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 9.350 (S_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: 368 Temperature: 1.285714 Total energy: -577.141132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113702 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -150.409 Base-Backbone interact. energy: -1.400 local terms energy: -159.123238 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -550.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547268 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -145.919 Base-Backbone interact. energy: -1.083 local terms energy: -160.774262 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -816.334985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.334985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.862138 (E_RNA) where: Base-Base interactions energy: -585.748 where: short stacking energy: -211.660 Base-Backbone interact. energy: -1.345 local terms energy: -229.769524 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -801.052764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.052764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.215828 (E_RNA) where: Base-Base interactions energy: -577.007 where: short stacking energy: -221.398 Base-Backbone interact. energy: -1.824 local terms energy: -232.384099 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -61.292 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -786.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.496823 (E_RNA) where: Base-Base interactions energy: -566.160 where: short stacking energy: -212.704 Base-Backbone interact. energy: -0.247 local terms energy: -220.089239 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -737.083888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.083888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.916544 (E_RNA) where: Base-Base interactions energy: -527.250 where: short stacking energy: -192.226 Base-Backbone interact. energy: -2.262 local terms energy: -211.405129 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -687.433574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.433574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.027857 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -181.128 Base-Backbone interact. energy: -3.053 local terms energy: -209.027363 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 8.594 (S_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: 369 Temperature: 1.221429 Total energy: -655.745811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.745811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.056187 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -201.307 Base-Backbone interact. energy: 0.978 local terms energy: -189.863306 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -598.142068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305394 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.647 local terms energy: -192.281173 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -573.436236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296348 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -152.828 Base-Backbone interact. energy: 0.703 local terms energy: -184.621927 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -798.363005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.363005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.807275 (E_RNA) where: Base-Base interactions energy: -561.962 where: short stacking energy: -219.325 Base-Backbone interact. energy: -1.428 local terms energy: -243.417330 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 8.444 (S_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: 370 Temperature: 0.964286 Total energy: -810.728020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.728020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.181395 (E_RNA) where: Base-Base interactions energy: -587.105 where: short stacking energy: -215.478 Base-Backbone interact. energy: -0.041 local terms energy: -225.035572 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -766.189812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.189812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.146665 (E_RNA) where: Base-Base interactions energy: -545.249 where: short stacking energy: -205.325 Base-Backbone interact. energy: -0.135 local terms energy: -221.763312 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.957 (S_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: 370 Temperature: 1.092857 Total energy: -724.373717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.373717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.331123 (E_RNA) where: Base-Base interactions energy: -514.906 where: short stacking energy: -173.238 Base-Backbone interact. energy: 1.063 local terms energy: -213.487541 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -674.284956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.284956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.546392 (E_RNA) where: Base-Base interactions energy: -480.418 where: short stacking energy: -177.417 Base-Backbone interact. energy: -0.655 local terms energy: -200.472913 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -695.151971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.151971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.243189 (E_RNA) where: Base-Base interactions energy: -513.202 where: short stacking energy: -188.505 Base-Backbone interact. energy: 2.289 local terms energy: -191.330544 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -564.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885999 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.978 local terms energy: -178.879860 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -542.410099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774365 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.340 local terms energy: -183.140402 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 13.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -817.828666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.828666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.957483 (E_RNA) where: Base-Base interactions energy: -581.875 where: short stacking energy: -228.442 Base-Backbone interact. energy: -1.720 local terms energy: -241.362568 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -831.677802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.677802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.804139 (E_RNA) where: Base-Base interactions energy: -602.190 where: short stacking energy: -216.546 Base-Backbone interact. energy: -1.299 local terms energy: -229.314290 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 1.126 (S_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: 371 Temperature: 1.028571 Total energy: -746.858289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.858289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.292798 (E_RNA) where: Base-Base interactions energy: -533.678 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.089 local terms energy: -214.525317 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 1.435 (S_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: 371 Temperature: 1.092857 Total energy: -727.989360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.171698 (E_RNA) where: Base-Base interactions energy: -531.469 where: short stacking energy: -191.411 Base-Backbone interact. energy: -1.195 local terms energy: -197.507864 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -686.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.832785 (E_RNA) where: Base-Base interactions energy: -494.676 where: short stacking energy: -193.544 Base-Backbone interact. energy: 0.854 local terms energy: -201.011105 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 8.294 (S_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: 371 Temperature: 1.221429 Total energy: -597.105938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.873073 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -157.111 Base-Backbone interact. energy: -1.158 local terms energy: -188.217727 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 17.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -691.392068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.392068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.019628 (E_RNA) where: Base-Base interactions energy: -474.705 where: short stacking energy: -170.550 Base-Backbone interact. energy: -3.198 local terms energy: -219.116947 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -543.924677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189411 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.129 local terms energy: -160.020979 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 15.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -844.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.227745 (E_RNA) where: Base-Base interactions energy: -599.213 where: short stacking energy: -233.992 Base-Backbone interact. energy: -1.624 local terms energy: -250.389841 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 6.904 (S_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: 372 Temperature: 0.964286 Total energy: -815.319087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.319087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.715227 (E_RNA) where: Base-Base interactions energy: -574.686 where: short stacking energy: -206.852 Base-Backbone interact. energy: -0.237 local terms energy: -240.792097 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.396 (S_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: 372 Temperature: 1.028571 Total energy: -748.895516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.895516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.779645 (E_RNA) where: Base-Base interactions energy: -549.929 where: short stacking energy: -211.990 Base-Backbone interact. energy: -1.377 local terms energy: -198.473705 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -691.006486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.006486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.762606 (E_RNA) where: Base-Base interactions energy: -498.963 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.583 local terms energy: -194.216617 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -674.320996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.320996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.492844 (E_RNA) where: Base-Base interactions energy: -479.077 where: short stacking energy: -179.063 Base-Backbone interact. energy: -1.921 local terms energy: -200.494939 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -575.748557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555922 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -148.859 Base-Backbone interact. energy: 3.002 local terms energy: -190.814542 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 13.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -649.848641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.848641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.706469 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -174.179 Base-Backbone interact. energy: -1.615 local terms energy: -194.089748 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -575.409367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197160 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -153.627 Base-Backbone interact. energy: 1.024 local terms energy: -162.849984 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -819.755052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.755052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.011306 (E_RNA) where: Base-Base interactions energy: -598.033 where: short stacking energy: -223.714 Base-Backbone interact. energy: -0.626 local terms energy: -228.352342 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -827.549203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.549203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.057734 (E_RNA) where: Base-Base interactions energy: -584.524 where: short stacking energy: -210.485 Base-Backbone interact. energy: -1.874 local terms energy: -241.659561 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -768.745691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.745691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854435 (E_RNA) where: Base-Base interactions energy: -560.518 where: short stacking energy: -202.546 Base-Backbone interact. energy: 0.723 local terms energy: -210.059686 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -708.113491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.113491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.725356 (E_RNA) where: Base-Base interactions energy: -511.182 where: short stacking energy: -177.980 Base-Backbone interact. energy: 0.343 local terms energy: -200.886755 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -702.330003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.330003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.975685 (E_RNA) where: Base-Base interactions energy: -496.558 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.881 local terms energy: -208.535940 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -649.163182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.163182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.434115 (E_RNA) where: Base-Base interactions energy: -479.485 where: short stacking energy: -165.024 Base-Backbone interact. energy: -1.218 local terms energy: -177.730938 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -595.913541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172981 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -158.769 Base-Backbone interact. energy: -1.911 local terms energy: -176.719234 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -538.571212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.792490 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -141.797 Base-Backbone interact. energy: 0.688 local terms energy: -156.456995 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -831.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.778445 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -208.783 Base-Backbone interact. energy: -0.147 local terms energy: -245.897623 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -801.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.264438 (E_RNA) where: Base-Base interactions energy: -583.150 where: short stacking energy: -219.975 Base-Backbone interact. energy: 3.507 local terms energy: -230.621804 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 8.877 (S_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: 374 Temperature: 1.028571 Total energy: -759.984718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.984718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.809910 (E_RNA) where: Base-Base interactions energy: -545.155 where: short stacking energy: -217.147 Base-Backbone interact. energy: -0.311 local terms energy: -215.344736 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -716.193535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.193535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.445726 (E_RNA) where: Base-Base interactions energy: -515.622 where: short stacking energy: -190.728 Base-Backbone interact. energy: 3.399 local terms energy: -213.223003 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -681.436137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.436137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.169709 (E_RNA) where: Base-Base interactions energy: -504.130 where: short stacking energy: -196.398 Base-Backbone interact. energy: -0.785 local terms energy: -182.255287 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -653.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.964843 (E_RNA) where: Base-Base interactions energy: -456.906 where: short stacking energy: -171.710 Base-Backbone interact. energy: -1.910 local terms energy: -199.149642 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 4.359 (S_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: 374 Temperature: 1.285714 Total energy: -618.318559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.318559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.802406 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -158.220 Base-Backbone interact. energy: -1.344 local terms energy: -194.597423 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -547.272375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279898 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -134.194 Base-Backbone interact. energy: 0.329 local terms energy: -175.798679 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -820.647856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.647856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.461208 (E_RNA) where: Base-Base interactions energy: -578.152 where: short stacking energy: -220.810 Base-Backbone interact. energy: 3.205 local terms energy: -246.514189 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -807.549300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.549300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.865756 (E_RNA) where: Base-Base interactions energy: -573.448 where: short stacking energy: -218.020 Base-Backbone interact. energy: -1.066 local terms energy: -241.351317 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 8.316 (S_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: 375 Temperature: 1.028571 Total energy: -765.481469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.481469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.725237 (E_RNA) where: Base-Base interactions energy: -553.257 where: short stacking energy: -219.343 Base-Backbone interact. energy: 3.595 local terms energy: -217.062934 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -700.910252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.910252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.898042 (E_RNA) where: Base-Base interactions energy: -497.989 where: short stacking energy: -178.647 Base-Backbone interact. energy: 1.702 local terms energy: -206.611445 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -675.868629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.868629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.201575 (E_RNA) where: Base-Base interactions energy: -504.025 where: short stacking energy: -175.011 Base-Backbone interact. energy: -1.472 local terms energy: -177.704947 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -646.071297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352541 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.619 local terms energy: -207.335223 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 5.281 (S_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: 375 Temperature: 1.285714 Total energy: -562.827722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731519 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.631 local terms energy: -152.187544 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -556.319464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.319464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205185 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.679 local terms energy: -169.246715 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -842.334858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.334858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.900333 (E_RNA) where: Base-Base interactions energy: -592.254 where: short stacking energy: -218.533 Base-Backbone interact. energy: -2.577 local terms energy: -248.069637 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -785.832070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.832070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.224217 (E_RNA) where: Base-Base interactions energy: -573.758 where: short stacking energy: -217.752 Base-Backbone interact. energy: 4.761 local terms energy: -224.227174 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 7.392 (S_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: 376 Temperature: 1.028571 Total energy: -773.591391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.591391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.519132 (E_RNA) where: Base-Base interactions energy: -550.955 where: short stacking energy: -211.437 Base-Backbone interact. energy: -1.654 local terms energy: -221.910503 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.928 (S_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: 376 Temperature: 1.092857 Total energy: -717.637177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.637177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.950812 (E_RNA) where: Base-Base interactions energy: -530.497 where: short stacking energy: -200.442 Base-Backbone interact. energy: -2.487 local terms energy: -187.966346 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -681.358825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.358825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.188435 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -184.671 Base-Backbone interact. energy: -0.643 local terms energy: -208.764812 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 5.830 (S_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: 376 Temperature: 1.221429 Total energy: -639.319337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.319337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.202957 (E_RNA) where: Base-Base interactions energy: -453.985 where: short stacking energy: -177.983 Base-Backbone interact. energy: 2.866 local terms energy: -194.084516 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 5.884 (S_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: 1.285714 Total energy: -573.724430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604494 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -157.459 Base-Backbone interact. energy: 2.002 local terms energy: -168.784042 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -574.402938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.828453 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.585 local terms energy: -201.428736 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -853.245209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.245209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.714644 (E_RNA) where: Base-Base interactions energy: -607.630 where: short stacking energy: -222.414 Base-Backbone interact. energy: -1.956 local terms energy: -244.128754 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -778.526755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.526755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.774548 (E_RNA) where: Base-Base interactions energy: -557.038 where: short stacking energy: -205.805 Base-Backbone interact. energy: 2.327 local terms energy: -225.063298 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -791.511208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.511208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.987121 (E_RNA) where: Base-Base interactions energy: -571.004 where: short stacking energy: -211.388 Base-Backbone interact. energy: -2.800 local terms energy: -225.183561 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 7.476 (S_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: 377 Temperature: 1.092857 Total energy: -717.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.866755 (E_RNA) where: Base-Base interactions energy: -520.639 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.060 local terms energy: -199.166808 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -688.073889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.073889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.871226 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -194.187 Base-Backbone interact. energy: -0.671 local terms energy: -227.762454 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -644.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.734241 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -149.576 Base-Backbone interact. energy: -1.151 local terms energy: -206.915195 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 3.902 (S_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: 1.285714 Total energy: -544.054375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955991 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -152.325 Base-Backbone interact. energy: 1.629 local terms energy: -164.243757 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 11.902 (S_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: 377 Temperature: 1.350000 Total energy: -574.150178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634288 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -144.992 Base-Backbone interact. energy: -1.470 local terms energy: -156.867376 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 11.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -833.858203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.858203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.523674 (E_RNA) where: Base-Base interactions energy: -589.338 where: short stacking energy: -214.856 Base-Backbone interact. energy: -1.039 local terms energy: -244.147072 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -801.112502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.112502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.407633 (E_RNA) where: Base-Base interactions energy: -566.148 where: short stacking energy: -202.276 Base-Backbone interact. energy: 0.297 local terms energy: -236.556330 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -787.752741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.752741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.080222 (E_RNA) where: Base-Base interactions energy: -566.993 where: short stacking energy: -218.892 Base-Backbone interact. energy: 2.156 local terms energy: -232.242762 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -677.838559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.838559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.198157 (E_RNA) where: Base-Base interactions energy: -495.961 where: short stacking energy: -181.367 Base-Backbone interact. energy: -1.164 local terms energy: -184.073631 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -677.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.572334 (E_RNA) where: Base-Base interactions energy: -465.020 where: short stacking energy: -188.393 Base-Backbone interact. energy: -0.055 local terms energy: -216.498105 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 4.558 (S_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: 378 Temperature: 1.221429 Total energy: -660.676446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.676446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.386891 (E_RNA) where: Base-Base interactions energy: -472.628 where: short stacking energy: -182.236 Base-Backbone interact. energy: -2.735 local terms energy: -188.023806 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 2.710 (S_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: 378 Temperature: 1.285714 Total energy: -545.099758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666292 (E_RNA) where: Base-Base interactions energy: -375.898 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.472 local terms energy: -176.296468 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 7.567 (S_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: 378 Temperature: 1.350000 Total energy: -544.252172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837176 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -137.475 Base-Backbone interact. energy: -1.886 local terms energy: -169.928704 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 15.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -843.649791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.649791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.762400 (E_RNA) where: Base-Base interactions energy: -612.366 where: short stacking energy: -228.384 Base-Backbone interact. energy: -0.904 local terms energy: -231.492023 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -813.984844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.984844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.891838 (E_RNA) where: Base-Base interactions energy: -578.090 where: short stacking energy: -217.754 Base-Backbone interact. energy: -0.010 local terms energy: -236.791151 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -788.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.802610 (E_RNA) where: Base-Base interactions energy: -573.240 where: short stacking energy: -219.754 Base-Backbone interact. energy: -0.742 local terms energy: -220.820227 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -701.822393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.822393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.020765 (E_RNA) where: Base-Base interactions energy: -508.124 where: short stacking energy: -182.967 Base-Backbone interact. energy: 1.278 local terms energy: -198.175033 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -679.437592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.437592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.881759 (E_RNA) where: Base-Base interactions energy: -483.668 where: short stacking energy: -191.755 Base-Backbone interact. energy: -2.562 local terms energy: -197.651400 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -681.922257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.922257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.194477 (E_RNA) where: Base-Base interactions energy: -488.333 where: short stacking energy: -180.727 Base-Backbone interact. energy: 0.001 local terms energy: -196.861887 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -570.681025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314585 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -165.656 Base-Backbone interact. energy: -3.300 local terms energy: -171.737164 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 6.634 (S_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: 379 Temperature: 1.350000 Total energy: -556.853060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408060 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -145.006 Base-Backbone interact. energy: -1.670 local terms energy: -183.929351 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -827.948850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.948850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.848785 (E_RNA) where: Base-Base interactions energy: -590.134 where: short stacking energy: -219.363 Base-Backbone interact. energy: -1.026 local terms energy: -237.688911 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -58.958 Dist. restrs. and SS energy: 0.900 (S_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: 380 Temperature: 0.964286 Total energy: -807.084615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.084615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.601350 (E_RNA) where: Base-Base interactions energy: -577.256 where: short stacking energy: -219.982 Base-Backbone interact. energy: -0.993 local terms energy: -229.351973 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -777.561002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.561002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.027950 (E_RNA) where: Base-Base interactions energy: -564.732 where: short stacking energy: -209.680 Base-Backbone interact. energy: -2.027 local terms energy: -217.268677 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -698.941428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.941428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.479687 (E_RNA) where: Base-Base interactions energy: -495.691 where: short stacking energy: -184.251 Base-Backbone interact. energy: 0.688 local terms energy: -207.476620 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -694.041657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.041657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.877017 (E_RNA) where: Base-Base interactions energy: -498.925 where: short stacking energy: -176.571 Base-Backbone interact. energy: 1.045 local terms energy: -198.997026 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -672.138760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.138760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.129179 (E_RNA) where: Base-Base interactions energy: -475.322 where: short stacking energy: -182.678 Base-Backbone interact. energy: 0.269 local terms energy: -201.076241 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -575.630471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.630471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726907 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.219 local terms energy: -165.533930 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -542.007533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898712 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -137.584 Base-Backbone interact. energy: 0.964 local terms energy: -161.710591 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 11.891 (S_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: 381 Temperature: 0.900000 Total energy: -824.538123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.538123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.808957 (E_RNA) where: Base-Base interactions energy: -595.415 where: short stacking energy: -219.686 Base-Backbone interact. energy: -0.805 local terms energy: -228.589779 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -813.880415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.880415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.966571 (E_RNA) where: Base-Base interactions energy: -569.293 where: short stacking energy: -216.206 Base-Backbone interact. energy: -1.199 local terms energy: -244.474886 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -753.656418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.656418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.564640 (E_RNA) where: Base-Base interactions energy: -553.788 where: short stacking energy: -205.390 Base-Backbone interact. energy: -0.964 local terms energy: -207.812142 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -714.385368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.385368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.811876 (E_RNA) where: Base-Base interactions energy: -510.080 where: short stacking energy: -186.066 Base-Backbone interact. energy: -1.435 local terms energy: -204.297158 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -698.782447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.782447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.734301 (E_RNA) where: Base-Base interactions energy: -488.924 where: short stacking energy: -185.296 Base-Backbone interact. energy: -2.196 local terms energy: -212.614265 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -706.758117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.758117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.578175 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -188.937 Base-Backbone interact. energy: -1.308 local terms energy: -194.044170 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -593.732928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573334 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.689 local terms energy: -182.330746 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 4.840 (S_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: 381 Temperature: 1.350000 Total energy: -555.118415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906557 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -145.893 Base-Backbone interact. energy: 2.454 local terms energy: -160.824709 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 9.788 (S_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: 382 Temperature: 0.900000 Total energy: -831.301779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.301779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.774382 (E_RNA) where: Base-Base interactions energy: -585.232 where: short stacking energy: -223.289 Base-Backbone interact. energy: -0.466 local terms energy: -246.076857 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -812.995977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.995977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.481640 (E_RNA) where: Base-Base interactions energy: -578.968 where: short stacking energy: -198.195 Base-Backbone interact. energy: -1.834 local terms energy: -232.679639 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -774.802079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.802079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.378522 (E_RNA) where: Base-Base interactions energy: -570.617 where: short stacking energy: -209.969 Base-Backbone interact. energy: 0.752 local terms energy: -214.513486 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -733.642828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.642828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.038925 (E_RNA) where: Base-Base interactions energy: -528.426 where: short stacking energy: -205.494 Base-Backbone interact. energy: 3.815 local terms energy: -211.427950 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -715.641337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.641337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.419088 (E_RNA) where: Base-Base interactions energy: -512.447 where: short stacking energy: -175.481 Base-Backbone interact. energy: 0.604 local terms energy: -204.576637 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -679.557237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.557237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.956748 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -183.301 Base-Backbone interact. energy: -1.816 local terms energy: -195.189245 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 4.400 (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: 382 Temperature: 1.285714 Total energy: -611.215688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.215688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.078958 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -145.851 Base-Backbone interact. energy: -2.617 local terms energy: -194.540706 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -549.704986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727856 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -130.601 Base-Backbone interact. energy: -1.385 local terms energy: -169.720954 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -843.969838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.969838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.896031 (E_RNA) where: Base-Base interactions energy: -578.809 where: short stacking energy: -233.080 Base-Backbone interact. energy: -1.905 local terms energy: -264.182195 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -805.730658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.730658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.775019 (E_RNA) where: Base-Base interactions energy: -575.280 where: short stacking energy: -227.537 Base-Backbone interact. energy: -2.211 local terms energy: -236.284766 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -793.686851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.686851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.919336 (E_RNA) where: Base-Base interactions energy: -572.581 where: short stacking energy: -210.616 Base-Backbone interact. energy: 2.278 local terms energy: -225.615994 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -740.986801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.986801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.311760 (E_RNA) where: Base-Base interactions energy: -540.808 where: short stacking energy: -189.611 Base-Backbone interact. energy: -2.012 local terms energy: -198.491053 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -713.684070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.684070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.108352 (E_RNA) where: Base-Base interactions energy: -518.511 where: short stacking energy: -184.799 Base-Backbone interact. energy: 2.993 local terms energy: -200.590546 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -638.311072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.049372 (E_RNA) where: Base-Base interactions energy: -464.573 where: short stacking energy: -188.829 Base-Backbone interact. energy: 1.041 local terms energy: -179.516678 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -605.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091687 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -166.743 Base-Backbone interact. energy: -1.120 local terms energy: -188.408892 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -530.655586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606466 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -144.017 Base-Backbone interact. energy: 0.058 local terms energy: -137.276449 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -836.275403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.275403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.807536 (E_RNA) where: Base-Base interactions energy: -583.673 where: short stacking energy: -225.799 Base-Backbone interact. energy: -3.314 local terms energy: -250.820054 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -810.220065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.220065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.688492 (E_RNA) where: Base-Base interactions energy: -603.518 where: short stacking energy: -220.967 Base-Backbone interact. energy: 3.372 local terms energy: -219.542153 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -792.902489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.902489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.977787 (E_RNA) where: Base-Base interactions energy: -570.344 where: short stacking energy: -216.914 Base-Backbone interact. energy: -1.210 local terms energy: -223.424346 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -711.690216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.690216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.007674 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -181.616 Base-Backbone interact. energy: -1.666 local terms energy: -219.026453 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -721.835806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.835806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.924912 (E_RNA) where: Base-Base interactions energy: -513.790 where: short stacking energy: -193.362 Base-Backbone interact. energy: 2.239 local terms energy: -213.374379 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -638.059786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.059786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.129898 (E_RNA) where: Base-Base interactions energy: -453.769 where: short stacking energy: -167.034 Base-Backbone interact. energy: -1.634 local terms energy: -185.726604 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -624.819908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.819908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.803963 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.757 local terms energy: -189.618626 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 3.984 (S_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: 384 Temperature: 1.350000 Total energy: -524.869767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312421 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -136.941 Base-Backbone interact. energy: 1.583 local terms energy: -167.018890 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 10.443 (S_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: 385 Temperature: 0.900000 Total energy: -842.970897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.970897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.043619 (E_RNA) where: Base-Base interactions energy: -577.687 where: short stacking energy: -221.390 Base-Backbone interact. energy: -4.015 local terms energy: -262.341012 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -68.527 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -810.538606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.538606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.492932 (E_RNA) where: Base-Base interactions energy: -597.676 where: short stacking energy: -235.849 Base-Backbone interact. energy: -2.274 local terms energy: -220.543227 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -765.773577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.773577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.290538 (E_RNA) where: Base-Base interactions energy: -558.195 where: short stacking energy: -199.823 Base-Backbone interact. energy: -0.574 local terms energy: -208.521253 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -732.665108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.665108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.244574 (E_RNA) where: Base-Base interactions energy: -518.319 where: short stacking energy: -187.804 Base-Backbone interact. energy: -1.402 local terms energy: -213.524087 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -730.069265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.069265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.408841 (E_RNA) where: Base-Base interactions energy: -534.266 where: short stacking energy: -201.675 Base-Backbone interact. energy: 3.149 local terms energy: -201.291547 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 2.340 (S_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: 385 Temperature: 1.221429 Total energy: -675.164954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.164954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.024058 (E_RNA) where: Base-Base interactions energy: -491.227 where: short stacking energy: -194.291 Base-Backbone interact. energy: -0.530 local terms energy: -184.266762 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -622.428664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.428664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.667649 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -177.296 Base-Backbone interact. energy: 1.655 local terms energy: -184.338929 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -540.310311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515171 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -151.457 Base-Backbone interact. energy: -1.210 local terms energy: -182.947683 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 13.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -852.829083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.829083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.340163 (E_RNA) where: Base-Base interactions energy: -601.981 where: short stacking energy: -234.224 Base-Backbone interact. energy: -0.813 local terms energy: -250.545527 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -784.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.413035 (E_RNA) where: Base-Base interactions energy: -570.708 where: short stacking energy: -212.761 Base-Backbone interact. energy: -0.160 local terms energy: -223.545116 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -787.868865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.868865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.697627 (E_RNA) where: Base-Base interactions energy: -560.651 where: short stacking energy: -205.557 Base-Backbone interact. energy: 1.303 local terms energy: -230.349766 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -740.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.542827 (E_RNA) where: Base-Base interactions energy: -523.033 where: short stacking energy: -172.634 Base-Backbone interact. energy: -1.220 local terms energy: -217.289296 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -711.524089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.524089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.160613 (E_RNA) where: Base-Base interactions energy: -525.820 where: short stacking energy: -183.769 Base-Backbone interact. energy: -0.175 local terms energy: -186.165894 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.637 (S_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: 386 Temperature: 1.221429 Total energy: -662.120739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.120739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.137606 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -177.688 Base-Backbone interact. energy: -0.292 local terms energy: -196.583681 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -641.180586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.180586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.258313 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -180.033 Base-Backbone interact. energy: -0.966 local terms energy: -200.096582 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -536.712236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303179 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.937 local terms energy: -178.577499 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 16.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -849.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.595648 (E_RNA) where: Base-Base interactions energy: -599.936 where: short stacking energy: -222.884 Base-Backbone interact. energy: -0.698 local terms energy: -249.961457 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 0.977 (S_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: 387 Temperature: 0.964286 Total energy: -815.629670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.629670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.148412 (E_RNA) where: Base-Base interactions energy: -585.268 where: short stacking energy: -203.814 Base-Backbone interact. energy: 0.564 local terms energy: -231.444795 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -767.879988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.879988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.492838 (E_RNA) where: Base-Base interactions energy: -573.586 where: short stacking energy: -226.559 Base-Backbone interact. energy: 0.626 local terms energy: -204.532268 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -756.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.562207 (E_RNA) where: Base-Base interactions energy: -542.752 where: short stacking energy: -188.856 Base-Backbone interact. energy: -0.243 local terms energy: -214.566718 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -722.115273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.115273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.921236 (E_RNA) where: Base-Base interactions energy: -503.679 where: short stacking energy: -181.052 Base-Backbone interact. energy: 0.631 local terms energy: -220.873512 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 1.806 (S_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: 387 Temperature: 1.221429 Total energy: -682.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.795989 (E_RNA) where: Base-Base interactions energy: -490.593 where: short stacking energy: -173.378 Base-Backbone interact. energy: -1.363 local terms energy: -193.840274 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -596.435506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454417 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -160.736 Base-Backbone interact. energy: 1.166 local terms energy: -181.903843 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -515.486359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.486359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776226 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -139.972 Base-Backbone interact. energy: 1.110 local terms energy: -150.483476 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 13.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -823.758439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.758439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.415945 (E_RNA) where: Base-Base interactions energy: -587.805 where: short stacking energy: -206.645 Base-Backbone interact. energy: -2.147 local terms energy: -234.463270 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.658 (S_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: 388 Temperature: 0.964286 Total energy: -814.213128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.213128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.692584 (E_RNA) where: Base-Base interactions energy: -576.418 where: short stacking energy: -226.289 Base-Backbone interact. energy: -0.116 local terms energy: -238.159204 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -781.975953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.975953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.106190 (E_RNA) where: Base-Base interactions energy: -566.201 where: short stacking energy: -196.477 Base-Backbone interact. energy: -1.764 local terms energy: -215.141095 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 1.130 (S_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: 388 Temperature: 1.092857 Total energy: -752.953725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.953725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.453493 (E_RNA) where: Base-Base interactions energy: -554.928 where: short stacking energy: -214.244 Base-Backbone interact. energy: 3.318 local terms energy: -209.843011 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -731.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.900959 (E_RNA) where: Base-Base interactions energy: -504.074 where: short stacking energy: -187.359 Base-Backbone interact. energy: 1.499 local terms energy: -230.325577 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -693.792743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.792743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597808 (E_RNA) where: Base-Base interactions energy: -507.136 where: short stacking energy: -183.862 Base-Backbone interact. energy: -1.893 local terms energy: -187.568808 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 2.805 (S_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: 388 Temperature: 1.285714 Total energy: -612.529464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.502650 (E_RNA) where: Base-Base interactions energy: -452.272 where: short stacking energy: -168.175 Base-Backbone interact. energy: 1.226 local terms energy: -169.456159 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 7.973 (S_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: 388 Temperature: 1.350000 Total energy: -552.504796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.504796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749610 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.732 local terms energy: -144.971257 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 13.245 (S_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: 389 Temperature: 0.900000 Total energy: -831.553279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.553279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.854138 (E_RNA) where: Base-Base interactions energy: -608.935 where: short stacking energy: -223.003 Base-Backbone interact. energy: -1.942 local terms energy: -221.977825 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 1.301 (S_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: 389 Temperature: 0.964286 Total energy: -813.688390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.688390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.310728 (E_RNA) where: Base-Base interactions energy: -588.816 where: short stacking energy: -218.444 Base-Backbone interact. energy: -0.504 local terms energy: -225.990591 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -795.273540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.273540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.897741 (E_RNA) where: Base-Base interactions energy: -562.753 where: short stacking energy: -208.405 Base-Backbone interact. energy: -2.043 local terms energy: -232.101562 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -737.274327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.274327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.979640 (E_RNA) where: Base-Base interactions energy: -526.089 where: short stacking energy: -194.054 Base-Backbone interact. energy: -1.697 local terms energy: -212.193683 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 2.705 (S_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: 389 Temperature: 1.157143 Total energy: -725.664084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.664084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.729889 (E_RNA) where: Base-Base interactions energy: -529.116 where: short stacking energy: -194.714 Base-Backbone interact. energy: -0.823 local terms energy: -206.790507 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -666.492902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.492902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.422392 (E_RNA) where: Base-Base interactions energy: -498.985 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.019 local terms energy: -170.417632 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -628.893537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.893537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.913394 (E_RNA) where: Base-Base interactions energy: -455.165 where: short stacking energy: -162.221 Base-Backbone interact. energy: -1.073 local terms energy: -176.675406 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -540.636269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945823 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.839 local terms energy: -162.552169 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 16.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -842.304189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.304189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.860773 (E_RNA) where: Base-Base interactions energy: -614.314 where: short stacking energy: -215.572 Base-Backbone interact. energy: -0.301 local terms energy: -228.244817 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.557 (S_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: 390 Temperature: 0.964286 Total energy: -832.664941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.664941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.269157 (E_RNA) where: Base-Base interactions energy: -594.182 where: short stacking energy: -223.601 Base-Backbone interact. energy: -0.394 local terms energy: -240.692533 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -796.448100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.448100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.128992 (E_RNA) where: Base-Base interactions energy: -568.198 where: short stacking energy: -222.750 Base-Backbone interact. energy: 0.167 local terms energy: -229.098391 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -758.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.554490 (E_RNA) where: Base-Base interactions energy: -540.321 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.227 local terms energy: -219.006934 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -681.300249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.300249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.263279 (E_RNA) where: Base-Base interactions energy: -505.784 where: short stacking energy: -171.197 Base-Backbone interact. energy: 5.059 local terms energy: -184.538912 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 3.963 (S_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: 390 Temperature: 1.221429 Total energy: -686.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.080427 (E_RNA) where: Base-Base interactions energy: -504.939 where: short stacking energy: -187.103 Base-Backbone interact. energy: 0.961 local terms energy: -192.102359 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 9.516 (S_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: 390 Temperature: 1.285714 Total energy: -631.040207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.040207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.709460 (E_RNA) where: Base-Base interactions energy: -456.536 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.760 local terms energy: -182.413758 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 8.669 (S_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: 390 Temperature: 1.350000 Total energy: -527.890399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.890399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141878 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.332 local terms energy: -160.636927 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -821.680187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.680187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.103826 (E_RNA) where: Base-Base interactions energy: -594.502 where: short stacking energy: -220.212 Base-Backbone interact. energy: -1.555 local terms energy: -226.046659 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.424 (S_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: 391 Temperature: 0.964286 Total energy: -825.572152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.572152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.373536 (E_RNA) where: Base-Base interactions energy: -589.939 where: short stacking energy: -213.257 Base-Backbone interact. energy: -2.060 local terms energy: -234.374981 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 0.801 (S_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: 391 Temperature: 1.028571 Total energy: -796.986166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.986166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.349617 (E_RNA) where: Base-Base interactions energy: -571.574 where: short stacking energy: -221.474 Base-Backbone interact. energy: -2.174 local terms energy: -224.601656 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -758.424485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.424485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.069214 (E_RNA) where: Base-Base interactions energy: -549.994 where: short stacking energy: -193.704 Base-Backbone interact. energy: -1.175 local terms energy: -207.900407 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -667.822993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.757625 (E_RNA) where: Base-Base interactions energy: -494.337 where: short stacking energy: -172.630 Base-Backbone interact. energy: 3.652 local terms energy: -180.071833 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -653.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.033669 (E_RNA) where: Base-Base interactions energy: -475.219 where: short stacking energy: -158.219 Base-Backbone interact. energy: 5.137 local terms energy: -191.951960 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 8.562 (S_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: 391 Temperature: 1.285714 Total energy: -679.038849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.038849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.131317 (E_RNA) where: Base-Base interactions energy: -504.094 where: short stacking energy: -197.819 Base-Backbone interact. energy: 0.658 local terms energy: -183.695763 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -484.564777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.564777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.069424 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -123.697 Base-Backbone interact. energy: -1.033 local terms energy: -140.485326 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 10.505 (S_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: 392 Temperature: 0.900000 Total energy: -843.652083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.652083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.199256 (E_RNA) where: Base-Base interactions energy: -598.862 where: short stacking energy: -219.274 Base-Backbone interact. energy: -1.996 local terms energy: -243.341308 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -806.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.131754 (E_RNA) where: Base-Base interactions energy: -593.279 where: short stacking energy: -215.386 Base-Backbone interact. energy: -1.172 local terms energy: -212.681040 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.625 (S_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: 392 Temperature: 1.028571 Total energy: -793.886448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.886448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.075309 (E_RNA) where: Base-Base interactions energy: -561.994 where: short stacking energy: -214.565 Base-Backbone interact. energy: -1.368 local terms energy: -231.713086 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -768.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.085556 (E_RNA) where: Base-Base interactions energy: -547.226 where: short stacking energy: -204.853 Base-Backbone interact. energy: -0.715 local terms energy: -224.144200 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 3.478 (S_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: 392 Temperature: 1.157143 Total energy: -689.447699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.447699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.069268 (E_RNA) where: Base-Base interactions energy: -495.535 where: short stacking energy: -170.883 Base-Backbone interact. energy: 3.410 local terms energy: -199.943962 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -663.878282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.878282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.336831 (E_RNA) where: Base-Base interactions energy: -485.780 where: short stacking energy: -165.702 Base-Backbone interact. energy: 2.364 local terms energy: -185.920912 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 5.459 (S_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: 392 Temperature: 1.285714 Total energy: -661.201197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.201197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.664614 (E_RNA) where: Base-Base interactions energy: -475.104 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.361 local terms energy: -195.199825 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -499.073241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.045578 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -129.937 Base-Backbone interact. energy: 1.144 local terms energy: -149.522425 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 12.972 (S_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: 393 Temperature: 0.900000 Total energy: -851.096601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.096601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.587123 (E_RNA) where: Base-Base interactions energy: -604.527 where: short stacking energy: -223.611 Base-Backbone interact. energy: -0.405 local terms energy: -246.655128 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.491 (S_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: 393 Temperature: 0.964286 Total energy: -813.593339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.593339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.640682 (E_RNA) where: Base-Base interactions energy: -577.374 where: short stacking energy: -223.950 Base-Backbone interact. energy: -2.640 local terms energy: -234.626953 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -788.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.541927 (E_RNA) where: Base-Base interactions energy: -571.369 where: short stacking energy: -201.885 Base-Backbone interact. energy: -1.198 local terms energy: -215.975175 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -758.491523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.491523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.137999 (E_RNA) where: Base-Base interactions energy: -535.812 where: short stacking energy: -193.054 Base-Backbone interact. energy: -1.782 local terms energy: -223.544278 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 2.646 (S_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: 393 Temperature: 1.157143 Total energy: -694.530302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.530302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.061649 (E_RNA) where: Base-Base interactions energy: -509.364 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.610 local terms energy: -187.087356 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.531 (S_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: 1.221429 Total energy: -658.118294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.118294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.638793 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -179.114 Base-Backbone interact. energy: 3.503 local terms energy: -190.369497 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 7.520 (S_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: 393 Temperature: 1.285714 Total energy: -629.696971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.696971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.247479 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -166.346 Base-Backbone interact. energy: -1.199 local terms energy: -184.954349 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -535.371670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.371670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945209 (E_RNA) where: Base-Base interactions energy: -371.074 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.984 local terms energy: -175.886817 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 12.574 (S_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: 394 Temperature: 0.900000 Total energy: -839.852865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.852865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.261873 (E_RNA) where: Base-Base interactions energy: -601.604 where: short stacking energy: -219.862 Base-Backbone interact. energy: -0.221 local terms energy: -238.436570 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -833.194914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.194914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.378214 (E_RNA) where: Base-Base interactions energy: -614.412 where: short stacking energy: -229.057 Base-Backbone interact. energy: -1.664 local terms energy: -218.302399 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -781.735581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.735581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.738349 (E_RNA) where: Base-Base interactions energy: -563.342 where: short stacking energy: -207.639 Base-Backbone interact. energy: -1.377 local terms energy: -218.019336 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -756.915765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.915765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.473846 (E_RNA) where: Base-Base interactions energy: -546.524 where: short stacking energy: -203.868 Base-Backbone interact. energy: 1.827 local terms energy: -213.776214 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 1.558 (S_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: 1.157143 Total energy: -722.111851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.111851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.718894 (E_RNA) where: Base-Base interactions energy: -528.008 where: short stacking energy: -204.031 Base-Backbone interact. energy: -0.032 local terms energy: -205.679528 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -685.137685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.137685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.965351 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -174.143 Base-Backbone interact. energy: -2.266 local terms energy: -201.195384 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -529.808349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.883036 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -132.536 Base-Backbone interact. energy: 0.146 local terms energy: -181.935949 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -562.030683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810313 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -157.876 Base-Backbone interact. energy: 3.574 local terms energy: -166.789965 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -824.013963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.013963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.406421 (E_RNA) where: Base-Base interactions energy: -585.697 where: short stacking energy: -210.365 Base-Backbone interact. energy: 0.024 local terms energy: -238.733508 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -820.882151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.882151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.868308 (E_RNA) where: Base-Base interactions energy: -592.430 where: short stacking energy: -226.754 Base-Backbone interact. energy: -1.122 local terms energy: -228.316187 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -786.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902115 (E_RNA) where: Base-Base interactions energy: -580.448 where: short stacking energy: -214.491 Base-Backbone interact. energy: -0.551 local terms energy: -205.904000 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.707 (S_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: 395 Temperature: 1.092857 Total energy: -739.784014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.784014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.072567 (E_RNA) where: Base-Base interactions energy: -536.115 where: short stacking energy: -186.430 Base-Backbone interact. energy: -0.276 local terms energy: -211.681684 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -740.494584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.494584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.332910 (E_RNA) where: Base-Base interactions energy: -540.167 where: short stacking energy: -185.413 Base-Backbone interact. energy: -1.083 local terms energy: -200.083085 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -697.323116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.323116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.177033 (E_RNA) where: Base-Base interactions energy: -494.183 where: short stacking energy: -180.927 Base-Backbone interact. energy: -1.630 local terms energy: -203.363517 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 1.854 (S_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: 395 Temperature: 1.285714 Total energy: -546.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959392 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -136.957 Base-Backbone interact. energy: -2.580 local terms energy: -181.099438 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 14.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -580.152241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.222484 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -149.870 Base-Backbone interact. energy: 7.085 local terms energy: -187.376529 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -817.243771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.243771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.758803 (E_RNA) where: Base-Base interactions energy: -600.739 where: short stacking energy: -222.730 Base-Backbone interact. energy: -2.029 local terms energy: -214.990714 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.515 (S_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: 396 Temperature: 0.964286 Total energy: -823.871951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.871951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.177122 (E_RNA) where: Base-Base interactions energy: -604.286 where: short stacking energy: -217.103 Base-Backbone interact. energy: -0.120 local terms energy: -219.771969 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -791.099045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.099045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.698109 (E_RNA) where: Base-Base interactions energy: -578.466 where: short stacking energy: -214.244 Base-Backbone interact. energy: 0.434 local terms energy: -213.665684 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.599 (S_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: 396 Temperature: 1.092857 Total energy: -737.106984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.106984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.572334 (E_RNA) where: Base-Base interactions energy: -532.903 where: short stacking energy: -188.807 Base-Backbone interact. energy: -1.714 local terms energy: -210.955243 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -753.340025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.340025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.362397 (E_RNA) where: Base-Base interactions energy: -550.354 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.263 local terms energy: -203.745487 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -706.233027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.233027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.863318 (E_RNA) where: Base-Base interactions energy: -526.310 where: short stacking energy: -179.831 Base-Backbone interact. energy: 4.629 local terms energy: -186.181604 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -591.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031571 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -167.194 Base-Backbone interact. energy: 3.539 local terms energy: -180.393677 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 7.170 (S_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: 396 Temperature: 1.350000 Total energy: -492.157731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229446 (E_RNA) where: Base-Base interactions energy: -357.674 where: short stacking energy: -134.199 Base-Backbone interact. energy: -1.317 local terms energy: -142.237949 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -819.675709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.675709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.229184 (E_RNA) where: Base-Base interactions energy: -589.516 where: short stacking energy: -216.998 Base-Backbone interact. energy: -1.165 local terms energy: -229.548381 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.553 (S_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: 397 Temperature: 0.964286 Total energy: -816.423756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.423756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.729829 (E_RNA) where: Base-Base interactions energy: -594.037 where: short stacking energy: -225.066 Base-Backbone interact. energy: 0.460 local terms energy: -224.153199 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -812.063564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.063564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.552497 (E_RNA) where: Base-Base interactions energy: -583.629 where: short stacking energy: -213.218 Base-Backbone interact. energy: 0.791 local terms energy: -229.714976 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -715.918586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.918586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.802135 (E_RNA) where: Base-Base interactions energy: -497.323 where: short stacking energy: -170.715 Base-Backbone interact. energy: -1.774 local terms energy: -217.705010 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.884 (S_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: 397 Temperature: 1.157143 Total energy: -718.401851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.401851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.208024 (E_RNA) where: Base-Base interactions energy: -525.624 where: short stacking energy: -201.307 Base-Backbone interact. energy: -1.177 local terms energy: -201.407138 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -682.870643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.870643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.179327 (E_RNA) where: Base-Base interactions energy: -500.520 where: short stacking energy: -178.713 Base-Backbone interact. energy: -0.850 local terms energy: -183.809104 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -583.826405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755469 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -138.187 Base-Backbone interact. energy: 1.053 local terms energy: -179.009389 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 9.929 (S_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: 397 Temperature: 1.350000 Total energy: -509.986462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.732979 (E_RNA) where: Base-Base interactions energy: -344.313 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.726 local terms energy: -178.694084 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 13.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -851.036410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.036410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.693975 (E_RNA) where: Base-Base interactions energy: -606.124 where: short stacking energy: -227.392 Base-Backbone interact. energy: 2.101 local terms energy: -247.670245 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.658 (S_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: 398 Temperature: 0.964286 Total energy: -816.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.466971 (E_RNA) where: Base-Base interactions energy: -592.861 where: short stacking energy: -223.290 Base-Backbone interact. energy: 1.623 local terms energy: -226.228644 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -775.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.315937 (E_RNA) where: Base-Base interactions energy: -561.256 where: short stacking energy: -196.885 Base-Backbone interact. energy: -2.590 local terms energy: -212.470244 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -696.030609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.030609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.457005 (E_RNA) where: Base-Base interactions energy: -495.733 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.847 local terms energy: -202.877340 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 3.426 (S_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: 398 Temperature: 1.157143 Total energy: -739.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.267319 (E_RNA) where: Base-Base interactions energy: -522.407 where: short stacking energy: -193.636 Base-Backbone interact. energy: -2.394 local terms energy: -225.466676 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -692.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.278694 (E_RNA) where: Base-Base interactions energy: -516.519 where: short stacking energy: -169.266 Base-Backbone interact. energy: 5.438 local terms energy: -185.197496 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -636.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.065103 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -172.984 Base-Backbone interact. energy: -1.032 local terms energy: -198.067580 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -488.368656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727853 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -125.399 Base-Backbone interact. energy: 0.234 local terms energy: -163.829792 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 17.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -847.983383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.983383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.652885 (E_RNA) where: Base-Base interactions energy: -603.435 where: short stacking energy: -223.580 Base-Backbone interact. energy: -0.840 local terms energy: -244.377856 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.670 (S_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: 399 Temperature: 0.964286 Total energy: -844.789789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.789789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.387864 (E_RNA) where: Base-Base interactions energy: -596.208 where: short stacking energy: -220.649 Base-Backbone interact. energy: 0.019 local terms energy: -249.198228 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -788.066990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.066990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.829623 (E_RNA) where: Base-Base interactions energy: -571.981 where: short stacking energy: -208.703 Base-Backbone interact. energy: -1.366 local terms energy: -215.482932 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -732.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.287655 (E_RNA) where: Base-Base interactions energy: -536.172 where: short stacking energy: -194.741 Base-Backbone interact. energy: -1.559 local terms energy: -202.555976 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -53.416 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -718.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.574925 (E_RNA) where: Base-Base interactions energy: -546.221 where: short stacking energy: -185.178 Base-Backbone interact. energy: -0.005 local terms energy: -173.348672 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -695.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.515303 (E_RNA) where: Base-Base interactions energy: -500.443 where: short stacking energy: -187.039 Base-Backbone interact. energy: -2.670 local terms energy: -194.402619 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 2.173 (S_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: 399 Temperature: 1.285714 Total energy: -601.177981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766165 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -160.879 Base-Backbone interact. energy: 0.439 local terms energy: -181.199081 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 9.588 (S_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: 399 Temperature: 1.350000 Total energy: -463.875405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.875405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016801 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -126.780 Base-Backbone interact. energy: -1.519 local terms energy: -136.672559 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 15.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -834.444219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.444219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.311562 (E_RNA) where: Base-Base interactions energy: -594.294 where: short stacking energy: -205.355 Base-Backbone interact. energy: -0.383 local terms energy: -240.634848 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -824.474602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.474602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.058886 (E_RNA) where: Base-Base interactions energy: -597.484 where: short stacking energy: -208.388 Base-Backbone interact. energy: -1.330 local terms energy: -226.244738 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -766.315529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.315529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.736565 (E_RNA) where: Base-Base interactions energy: -556.357 where: short stacking energy: -190.922 Base-Backbone interact. energy: -0.882 local terms energy: -209.497977 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -725.068107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.068107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.874817 (E_RNA) where: Base-Base interactions energy: -533.424 where: short stacking energy: -186.174 Base-Backbone interact. energy: -0.762 local terms energy: -198.688889 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -713.704441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.704441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.978383 (E_RNA) where: Base-Base interactions energy: -528.757 where: short stacking energy: -167.835 Base-Backbone interact. energy: -1.214 local terms energy: -185.006794 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -675.950880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.081876 (E_RNA) where: Base-Base interactions energy: -494.626 where: short stacking energy: -172.030 Base-Backbone interact. energy: 0.712 local terms energy: -187.167507 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -608.276808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.276808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.165059 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.283 local terms energy: -166.814509 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 7.888 (S_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: 400 Temperature: 1.350000 Total energy: -534.903533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892136 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -139.225 Base-Backbone interact. energy: 3.443 local terms energy: -158.195442 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 11.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -857.399915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.399915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.258748 (E_RNA) where: Base-Base interactions energy: -618.238 where: short stacking energy: -223.602 Base-Backbone interact. energy: 0.602 local terms energy: -240.622057 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -832.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.108391 (E_RNA) where: Base-Base interactions energy: -585.218 where: short stacking energy: -220.011 Base-Backbone interact. energy: -3.001 local terms energy: -244.889620 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -755.342872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.342872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.683936 (E_RNA) where: Base-Base interactions energy: -539.838 where: short stacking energy: -187.697 Base-Backbone interact. energy: -1.346 local terms energy: -214.499743 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -744.364801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.364801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.259736 (E_RNA) where: Base-Base interactions energy: -525.438 where: short stacking energy: -190.988 Base-Backbone interact. energy: -0.804 local terms energy: -219.018201 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -726.099352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.099352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.346259 (E_RNA) where: Base-Base interactions energy: -520.921 where: short stacking energy: -200.396 Base-Backbone interact. energy: -0.756 local terms energy: -217.668852 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 13.247 (S_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: 401 Temperature: 1.221429 Total energy: -698.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.905515 (E_RNA) where: Base-Base interactions energy: -505.226 where: short stacking energy: -174.895 Base-Backbone interact. energy: 0.345 local terms energy: -198.024932 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -597.094460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185570 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.102 local terms energy: -184.476851 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 5.091 (S_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: 401 Temperature: 1.350000 Total energy: -590.325785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.021357 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -166.348 Base-Backbone interact. energy: -2.187 local terms energy: -159.998609 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 6.696 (S_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: 402 Temperature: 0.900000 Total energy: -857.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.103673 (E_RNA) where: Base-Base interactions energy: -619.977 where: short stacking energy: -229.905 Base-Backbone interact. energy: -2.058 local terms energy: -236.068084 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 0.622 (S_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: 402 Temperature: 0.964286 Total energy: -828.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.172730 (E_RNA) where: Base-Base interactions energy: -590.899 where: short stacking energy: -222.496 Base-Backbone interact. energy: 0.109 local terms energy: -238.383450 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -792.019303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.019303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.408674 (E_RNA) where: Base-Base interactions energy: -562.631 where: short stacking energy: -207.534 Base-Backbone interact. energy: 0.564 local terms energy: -230.342472 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -740.426827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.426827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.207438 (E_RNA) where: Base-Base interactions energy: -543.419 where: short stacking energy: -177.616 Base-Backbone interact. energy: -1.581 local terms energy: -196.208001 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.781 (S_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: 1.157143 Total energy: -727.563507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.563507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.738340 (E_RNA) where: Base-Base interactions energy: -521.966 where: short stacking energy: -192.755 Base-Backbone interact. energy: -2.504 local terms energy: -212.268429 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 9.175 (S_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: 402 Temperature: 1.221429 Total energy: -697.014181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.014181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.828771 (E_RNA) where: Base-Base interactions energy: -501.258 where: short stacking energy: -173.429 Base-Backbone interact. energy: 0.065 local terms energy: -197.635844 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.815 (S_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: 402 Temperature: 1.285714 Total energy: -588.276191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505121 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -152.872 Base-Backbone interact. energy: -1.170 local terms energy: -171.430940 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 5.229 (S_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: 402 Temperature: 1.350000 Total energy: -543.181169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.582050 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.451 local terms energy: -175.457677 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 14.401 (S_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: 403 Temperature: 0.900000 Total energy: -837.925732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.925732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.444273 (E_RNA) where: Base-Base interactions energy: -584.482 where: short stacking energy: -212.304 Base-Backbone interact. energy: -1.150 local terms energy: -252.812317 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.519 (S_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: 403 Temperature: 0.964286 Total energy: -834.376824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.376824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.555307 (E_RNA) where: Base-Base interactions energy: -594.581 where: short stacking energy: -225.703 Base-Backbone interact. energy: -2.442 local terms energy: -238.532367 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -805.394289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.394289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.165076 (E_RNA) where: Base-Base interactions energy: -575.895 where: short stacking energy: -215.787 Base-Backbone interact. energy: -1.154 local terms energy: -229.116512 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -750.749743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.749743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.059615 (E_RNA) where: Base-Base interactions energy: -552.180 where: short stacking energy: -198.521 Base-Backbone interact. energy: 2.390 local terms energy: -209.269878 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -716.289446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.289446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.497268 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -184.914 Base-Backbone interact. energy: -2.205 local terms energy: -202.314189 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -669.217539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.217539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.876414 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -168.132 Base-Backbone interact. energy: 2.807 local terms energy: -187.193264 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.659 (S_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: 403 Temperature: 1.285714 Total energy: -614.406520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912316 (E_RNA) where: Base-Base interactions energy: -455.322 where: short stacking energy: -173.678 Base-Backbone interact. energy: -1.291 local terms energy: -163.298750 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 5.506 (S_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: 403 Temperature: 1.350000 Total energy: -532.520590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796384 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -149.751 Base-Backbone interact. energy: -1.137 local terms energy: -158.195618 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 15.276 (S_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: 404 Temperature: 0.900000 Total energy: -869.772764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.772764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.267598 (E_RNA) where: Base-Base interactions energy: -631.620 where: short stacking energy: -218.258 Base-Backbone interact. energy: 1.577 local terms energy: -240.224749 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -818.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.953300 (E_RNA) where: Base-Base interactions energy: -590.430 where: short stacking energy: -213.750 Base-Backbone interact. energy: -1.534 local terms energy: -226.989311 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -766.581218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.581218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.574448 (E_RNA) where: Base-Base interactions energy: -556.203 where: short stacking energy: -219.667 Base-Backbone interact. energy: 0.087 local terms energy: -219.459136 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -776.328220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.328220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.706773 (E_RNA) where: Base-Base interactions energy: -565.196 where: short stacking energy: -214.507 Base-Backbone interact. energy: -0.489 local terms energy: -211.022138 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -719.332521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.159313 (E_RNA) where: Base-Base interactions energy: -534.769 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.262 local terms energy: -186.128944 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -696.294045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.103631 (E_RNA) where: Base-Base interactions energy: -507.522 where: short stacking energy: -181.140 Base-Backbone interact. energy: 3.321 local terms energy: -194.902785 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 2.810 (S_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: 404 Temperature: 1.285714 Total energy: -628.656295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.656295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107314 (E_RNA) where: Base-Base interactions energy: -443.760 where: short stacking energy: -151.532 Base-Backbone interact. energy: -1.315 local terms energy: -186.032711 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.451 (S_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: 404 Temperature: 1.350000 Total energy: -528.866661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847062 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -120.620 Base-Backbone interact. energy: -1.532 local terms energy: -164.730148 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 7.980 (S_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: 405 Temperature: 0.900000 Total energy: -859.658731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.658731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.394422 (E_RNA) where: Base-Base interactions energy: -623.646 where: short stacking energy: -224.959 Base-Backbone interact. energy: 1.118 local terms energy: -237.866897 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.736 (S_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: 405 Temperature: 0.964286 Total energy: -806.416980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.416980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.685331 (E_RNA) where: Base-Base interactions energy: -588.282 where: short stacking energy: -214.504 Base-Backbone interact. energy: 1.100 local terms energy: -219.503679 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -750.537713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.537713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.657573 (E_RNA) where: Base-Base interactions energy: -545.821 where: short stacking energy: -212.202 Base-Backbone interact. energy: -2.099 local terms energy: -210.738295 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -775.423732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.423732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.902074 (E_RNA) where: Base-Base interactions energy: -564.596 where: short stacking energy: -212.982 Base-Backbone interact. energy: -1.843 local terms energy: -209.463340 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -745.014016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.014016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642273 (E_RNA) where: Base-Base interactions energy: -537.010 where: short stacking energy: -185.835 Base-Backbone interact. energy: 4.897 local terms energy: -213.529091 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -673.265733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.265733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.080444 (E_RNA) where: Base-Base interactions energy: -461.981 where: short stacking energy: -158.239 Base-Backbone interact. energy: -2.271 local terms energy: -212.827782 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -660.170828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.170828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.874343 (E_RNA) where: Base-Base interactions energy: -479.481 where: short stacking energy: -178.699 Base-Backbone interact. energy: -0.973 local terms energy: -185.420569 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 5.704 (S_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: 405 Temperature: 1.350000 Total energy: -547.070712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537374 (E_RNA) where: Base-Base interactions energy: -375.192 where: short stacking energy: -150.546 Base-Backbone interact. energy: -2.713 local terms energy: -174.632125 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 5.467 (S_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: 406 Temperature: 0.900000 Total energy: -859.658561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.658561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.090524 (E_RNA) where: Base-Base interactions energy: -633.276 where: short stacking energy: -227.303 Base-Backbone interact. energy: 2.499 local terms energy: -229.313446 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 0.432 (S_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: 406 Temperature: 0.964286 Total energy: -817.212230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.212230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.793947 (E_RNA) where: Base-Base interactions energy: -590.152 where: short stacking energy: -211.836 Base-Backbone interact. energy: 0.524 local terms energy: -228.166027 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -749.341287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.341287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.546015 (E_RNA) where: Base-Base interactions energy: -528.311 where: short stacking energy: -186.758 Base-Backbone interact. energy: -2.166 local terms energy: -220.069149 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 1.205 (S_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: 406 Temperature: 1.092857 Total energy: -747.142466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.142466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.810712 (E_RNA) where: Base-Base interactions energy: -545.290 where: short stacking energy: -206.382 Base-Backbone interact. energy: -2.223 local terms energy: -208.298010 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -732.746098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.746098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638836 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.094 local terms energy: -198.197807 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -669.573624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.573624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.872315 (E_RNA) where: Base-Base interactions energy: -475.913 where: short stacking energy: -181.829 Base-Backbone interact. energy: 1.391 local terms energy: -198.350596 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -641.305884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.305884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.766006 (E_RNA) where: Base-Base interactions energy: -482.248 where: short stacking energy: -168.631 Base-Backbone interact. energy: 4.302 local terms energy: -165.820002 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.460 (S_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: 406 Temperature: 1.350000 Total energy: -557.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860269 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -150.879 Base-Backbone interact. energy: -1.017 local terms energy: -160.751801 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -843.713733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.713733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.476322 (E_RNA) where: Base-Base interactions energy: -619.048 where: short stacking energy: -221.951 Base-Backbone interact. energy: -1.286 local terms energy: -224.142482 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -822.825323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.825323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.419132 (E_RNA) where: Base-Base interactions energy: -600.970 where: short stacking energy: -225.526 Base-Backbone interact. energy: -1.806 local terms energy: -220.642824 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -761.745532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.745532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.464677 (E_RNA) where: Base-Base interactions energy: -545.521 where: short stacking energy: -196.360 Base-Backbone interact. energy: 1.933 local terms energy: -218.877212 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.719 (S_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: 407 Temperature: 1.092857 Total energy: -759.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.763836 (E_RNA) where: Base-Base interactions energy: -560.765 where: short stacking energy: -225.078 Base-Backbone interact. energy: -1.596 local terms energy: -205.403457 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -725.827805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.827805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.755457 (E_RNA) where: Base-Base interactions energy: -534.803 where: short stacking energy: -178.330 Base-Backbone interact. energy: -2.201 local terms energy: -189.751609 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.928 (S_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: 407 Temperature: 1.221429 Total energy: -654.088140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.088140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.188443 (E_RNA) where: Base-Base interactions energy: -456.821 where: short stacking energy: -178.508 Base-Backbone interact. energy: -0.473 local terms energy: -203.894492 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -601.523201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256730 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -150.795 Base-Backbone interact. energy: 1.913 local terms energy: -173.080052 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -543.205134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935801 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -149.204 Base-Backbone interact. energy: 1.369 local terms energy: -164.188117 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 11.731 (S_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: 408 Temperature: 0.900000 Total energy: -839.823689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.823689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.820952 (E_RNA) where: Base-Base interactions energy: -605.478 where: short stacking energy: -214.734 Base-Backbone interact. energy: 1.131 local terms energy: -236.474312 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -813.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.733150 (E_RNA) where: Base-Base interactions energy: -576.791 where: short stacking energy: -211.001 Base-Backbone interact. energy: 0.048 local terms energy: -236.990591 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -759.510281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.510281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.436465 (E_RNA) where: Base-Base interactions energy: -547.709 where: short stacking energy: -191.261 Base-Backbone interact. energy: -2.686 local terms energy: -210.041493 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 0.926 (S_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: 408 Temperature: 1.092857 Total energy: -735.540445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.540445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.578316 (E_RNA) where: Base-Base interactions energy: -547.651 where: short stacking energy: -199.911 Base-Backbone interact. energy: -0.889 local terms energy: -197.038870 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -730.887437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.887437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.482005 (E_RNA) where: Base-Base interactions energy: -529.908 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.377 local terms energy: -201.196724 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 1.595 (S_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: 408 Temperature: 1.221429 Total energy: -663.945528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.945528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.077745 (E_RNA) where: Base-Base interactions energy: -467.740 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.853 local terms energy: -198.484732 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 3.132 (S_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: 408 Temperature: 1.285714 Total energy: -646.923856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.923856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.555086 (E_RNA) where: Base-Base interactions energy: -467.079 where: short stacking energy: -165.409 Base-Backbone interact. energy: 1.711 local terms energy: -183.186380 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -508.416797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721589 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -124.374 Base-Backbone interact. energy: -1.754 local terms energy: -160.622038 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 14.305 (S_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: 409 Temperature: 0.900000 Total energy: -854.708350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.708350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.286148 (E_RNA) where: Base-Base interactions energy: -627.596 where: short stacking energy: -221.455 Base-Backbone interact. energy: -0.973 local terms energy: -226.717668 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.578 (S_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: 409 Temperature: 0.964286 Total energy: -823.383277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.383277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.667409 (E_RNA) where: Base-Base interactions energy: -590.519 where: short stacking energy: -228.837 Base-Backbone interact. energy: -0.556 local terms energy: -232.591635 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -768.062296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.062296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.508226 (E_RNA) where: Base-Base interactions energy: -548.195 where: short stacking energy: -196.805 Base-Backbone interact. energy: -1.445 local terms energy: -218.868156 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -744.814377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.814377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.103736 (E_RNA) where: Base-Base interactions energy: -539.828 where: short stacking energy: -190.616 Base-Backbone interact. energy: 1.677 local terms energy: -207.953166 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 1.289 (S_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: 1.157143 Total energy: -713.263116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.637500 (E_RNA) where: Base-Base interactions energy: -527.836 where: short stacking energy: -191.883 Base-Backbone interact. energy: -1.524 local terms energy: -192.277828 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -668.639132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.639132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.673765 (E_RNA) where: Base-Base interactions energy: -491.024 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.785 local terms energy: -178.864944 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -626.692221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.692221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.475293 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.082 local terms energy: -186.726380 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -522.314941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177791 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.571 local terms energy: -164.503385 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 12.863 (S_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: 410 Temperature: 0.900000 Total energy: -825.602372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.898721 (E_RNA) where: Base-Base interactions energy: -576.336 where: short stacking energy: -216.943 Base-Backbone interact. energy: 0.409 local terms energy: -249.971367 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.296 (S_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: 410 Temperature: 0.964286 Total energy: -828.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.031879 (E_RNA) where: Base-Base interactions energy: -595.829 where: short stacking energy: -217.646 Base-Backbone interact. energy: -1.030 local terms energy: -232.172724 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -757.917635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.917635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.460972 (E_RNA) where: Base-Base interactions energy: -548.660 where: short stacking energy: -200.388 Base-Backbone interact. energy: -3.211 local terms energy: -206.590439 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -725.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.971259 (E_RNA) where: Base-Base interactions energy: -537.516 where: short stacking energy: -187.512 Base-Backbone interact. energy: 0.408 local terms energy: -188.863102 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.620 (S_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: 1.157143 Total energy: -717.407381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.407381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.423713 (E_RNA) where: Base-Base interactions energy: -522.766 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.254 local terms energy: -201.403619 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -668.150738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.150738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.924856 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -174.427 Base-Backbone interact. energy: 0.259 local terms energy: -183.348852 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -605.937532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.937532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.176028 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -155.971 Base-Backbone interact. energy: -1.446 local terms energy: -174.840913 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 10.238 (S_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: 410 Temperature: 1.350000 Total energy: -569.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996774 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.518 local terms energy: -158.837105 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 11.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -829.148111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.148111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.010004 (E_RNA) where: Base-Base interactions energy: -601.193 where: short stacking energy: -226.022 Base-Backbone interact. energy: -0.513 local terms energy: -228.303180 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.862 (S_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: 411 Temperature: 0.964286 Total energy: -823.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.039337 (E_RNA) where: Base-Base interactions energy: -592.146 where: short stacking energy: -216.036 Base-Backbone interact. energy: 0.063 local terms energy: -231.956894 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -767.656359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.656359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.086832 (E_RNA) where: Base-Base interactions energy: -557.802 where: short stacking energy: -207.330 Base-Backbone interact. energy: 3.082 local terms energy: -213.367471 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.430 (S_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: 1.092857 Total energy: -718.329208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.329208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.794143 (E_RNA) where: Base-Base interactions energy: -532.300 where: short stacking energy: -198.248 Base-Backbone interact. energy: -0.377 local terms energy: -200.117396 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -719.020223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.020223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.466767 (E_RNA) where: Base-Base interactions energy: -524.003 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.646 local terms energy: -195.817971 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 1.447 (S_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: 1.221429 Total energy: -653.563933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.563933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.940622 (E_RNA) where: Base-Base interactions energy: -484.003 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.657 local terms energy: -173.280641 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 4.377 (S_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: 411 Temperature: 1.285714 Total energy: -637.587264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.587264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.396572 (E_RNA) where: Base-Base interactions energy: -461.816 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.159 local terms energy: -180.420779 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 4.809 (S_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: 411 Temperature: 1.350000 Total energy: -569.524649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095853 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.631 local terms energy: -159.840583 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -842.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.970433 (E_RNA) where: Base-Base interactions energy: -592.170 where: short stacking energy: -225.253 Base-Backbone interact. energy: -1.886 local terms energy: -249.914838 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -827.909073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.909073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.414018 (E_RNA) where: Base-Base interactions energy: -592.873 where: short stacking energy: -202.190 Base-Backbone interact. energy: -1.699 local terms energy: -233.841445 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -793.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.516443 (E_RNA) where: Base-Base interactions energy: -583.504 where: short stacking energy: -204.499 Base-Backbone interact. energy: -0.802 local terms energy: -210.210286 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.604 (S_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: 1.092857 Total energy: -751.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.369185 (E_RNA) where: Base-Base interactions energy: -537.903 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.623 local terms energy: -223.843027 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -741.082745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.082745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.673895 (E_RNA) where: Base-Base interactions energy: -541.108 where: short stacking energy: -187.769 Base-Backbone interact. energy: -0.675 local terms energy: -199.891215 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -679.641404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.304839 (E_RNA) where: Base-Base interactions energy: -485.882 where: short stacking energy: -167.820 Base-Backbone interact. energy: -1.442 local terms energy: -193.980810 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 1.663 (S_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: 412 Temperature: 1.285714 Total energy: -655.674465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.674465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.562889 (E_RNA) where: Base-Base interactions energy: -478.753 where: short stacking energy: -165.425 Base-Backbone interact. energy: 2.039 local terms energy: -182.849283 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 3.888 (S_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: 412 Temperature: 1.350000 Total energy: -531.569195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.569195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.852920 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -132.514 Base-Backbone interact. energy: 2.803 local terms energy: -149.578951 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 13.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -816.358197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.358197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.136145 (E_RNA) where: Base-Base interactions energy: -596.314 where: short stacking energy: -220.110 Base-Backbone interact. energy: -0.577 local terms energy: -220.245525 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -800.155891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.155891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.944854 (E_RNA) where: Base-Base interactions energy: -574.919 where: short stacking energy: -217.946 Base-Backbone interact. energy: -1.287 local terms energy: -224.738482 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -798.177068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.177068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.844571 (E_RNA) where: Base-Base interactions energy: -579.928 where: short stacking energy: -210.229 Base-Backbone interact. energy: -0.342 local terms energy: -219.574987 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 1.668 (S_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: 413 Temperature: 1.092857 Total energy: -771.024716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.239204 (E_RNA) where: Base-Base interactions energy: -551.267 where: short stacking energy: -190.878 Base-Backbone interact. energy: -0.309 local terms energy: -225.663469 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -713.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961701 (E_RNA) where: Base-Base interactions energy: -517.126 where: short stacking energy: -170.845 Base-Backbone interact. energy: -1.111 local terms energy: -195.724927 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -683.487388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.487388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.299975 (E_RNA) where: Base-Base interactions energy: -485.117 where: short stacking energy: -188.567 Base-Backbone interact. energy: -0.661 local terms energy: -201.522064 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 3.813 (S_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: 413 Temperature: 1.285714 Total energy: -644.310164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.310164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.403728 (E_RNA) where: Base-Base interactions energy: -475.936 where: short stacking energy: -175.958 Base-Backbone interact. energy: 2.893 local terms energy: -174.360711 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -526.971931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.971931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592292 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -133.825 Base-Backbone interact. energy: 6.080 local terms energy: -161.684222 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 14.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -831.710216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.710216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.864736 (E_RNA) where: Base-Base interactions energy: -605.992 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.453 local terms energy: -226.420228 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -804.163904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.163904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.023284 (E_RNA) where: Base-Base interactions energy: -572.311 where: short stacking energy: -208.808 Base-Backbone interact. energy: -0.938 local terms energy: -232.774004 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -797.278245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.278245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.264750 (E_RNA) where: Base-Base interactions energy: -574.830 where: short stacking energy: -212.549 Base-Backbone interact. energy: -1.098 local terms energy: -222.336409 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.987 (S_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: 414 Temperature: 1.092857 Total energy: -754.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.989651 (E_RNA) where: Base-Base interactions energy: -557.049 where: short stacking energy: -197.987 Base-Backbone interact. energy: 1.385 local terms energy: -209.325630 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -698.290963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.290963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.289545 (E_RNA) where: Base-Base interactions energy: -505.675 where: short stacking energy: -194.982 Base-Backbone interact. energy: 1.313 local terms energy: -200.927691 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -724.698190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.698190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.635332 (E_RNA) where: Base-Base interactions energy: -521.401 where: short stacking energy: -179.571 Base-Backbone interact. energy: -1.502 local terms energy: -202.731484 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -641.573778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.573778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.433899 (E_RNA) where: Base-Base interactions energy: -468.036 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.518 local terms energy: -176.880455 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -508.559984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.559984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175246 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -125.058 Base-Backbone interact. energy: 7.428 local terms energy: -167.534652 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 19.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -862.470720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.470720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.342776 (E_RNA) where: Base-Base interactions energy: -625.709 where: short stacking energy: -231.973 Base-Backbone interact. energy: -0.784 local terms energy: -236.849160 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.872 (S_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: 415 Temperature: 0.964286 Total energy: -791.191313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.191313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.657474 (E_RNA) where: Base-Base interactions energy: -573.479 where: short stacking energy: -204.882 Base-Backbone interact. energy: 0.189 local terms energy: -218.367023 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -811.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.536101 (E_RNA) where: Base-Base interactions energy: -586.556 where: short stacking energy: -216.939 Base-Backbone interact. energy: 0.659 local terms energy: -226.639714 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.556 (S_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: 415 Temperature: 1.092857 Total energy: -750.178768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.178768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.951969 (E_RNA) where: Base-Base interactions energy: -544.081 where: short stacking energy: -200.542 Base-Backbone interact. energy: -1.485 local terms energy: -213.385443 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -695.529735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.442623 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -163.863 Base-Backbone interact. energy: 0.967 local terms energy: -208.096542 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 7.913 (S_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: 415 Temperature: 1.221429 Total energy: -670.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.389431 (E_RNA) where: Base-Base interactions energy: -478.233 where: short stacking energy: -181.706 Base-Backbone interact. energy: 0.192 local terms energy: -195.348193 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -711.628309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.628309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.706890 (E_RNA) where: Base-Base interactions energy: -536.644 where: short stacking energy: -193.223 Base-Backbone interact. energy: -0.927 local terms energy: -176.136573 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 2.079 (S_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: 415 Temperature: 1.350000 Total energy: -513.633088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349186 (E_RNA) where: Base-Base interactions energy: -384.919 where: short stacking energy: -146.647 Base-Backbone interact. energy: -2.166 local terms energy: -141.264660 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -848.006351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.006351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.813704 (E_RNA) where: Base-Base interactions energy: -617.407 where: short stacking energy: -229.427 Base-Backbone interact. energy: -0.937 local terms energy: -230.469447 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.807 (S_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: 416 Temperature: 0.964286 Total energy: -834.769969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.769969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.206596 (E_RNA) where: Base-Base interactions energy: -614.551 where: short stacking energy: -226.656 Base-Backbone interact. energy: -0.524 local terms energy: -220.131627 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -755.929254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.929254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.299914 (E_RNA) where: Base-Base interactions energy: -551.073 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.481 local terms energy: -212.746199 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -759.871686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.871686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.315092 (E_RNA) where: Base-Base interactions energy: -566.767 where: short stacking energy: -198.183 Base-Backbone interact. energy: -0.171 local terms energy: -193.376743 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -676.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.349289 (E_RNA) where: Base-Base interactions energy: -480.535 where: short stacking energy: -177.307 Base-Backbone interact. energy: -1.071 local terms energy: -198.742851 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 3.681 (S_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: 416 Temperature: 1.221429 Total energy: -680.219628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.219628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.646490 (E_RNA) where: Base-Base interactions energy: -492.753 where: short stacking energy: -162.266 Base-Backbone interact. energy: -1.177 local terms energy: -198.716367 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -645.347384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.347384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.991522 (E_RNA) where: Base-Base interactions energy: -474.384 where: short stacking energy: -163.457 Base-Backbone interact. energy: 1.297 local terms energy: -173.904810 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -527.005271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013458 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -147.056 Base-Backbone interact. energy: 4.106 local terms energy: -158.338144 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -853.918636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.918636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.297913 (E_RNA) where: Base-Base interactions energy: -605.043 where: short stacking energy: -216.913 Base-Backbone interact. energy: -0.212 local terms energy: -250.042888 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -819.468886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.468886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.541445 (E_RNA) where: Base-Base interactions energy: -591.268 where: short stacking energy: -215.725 Base-Backbone interact. energy: -0.406 local terms energy: -228.867099 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -773.850316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.850316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.212374 (E_RNA) where: Base-Base interactions energy: -557.190 where: short stacking energy: -207.113 Base-Backbone interact. energy: 0.893 local terms energy: -226.915321 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -754.785794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.785794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.025902 (E_RNA) where: Base-Base interactions energy: -549.955 where: short stacking energy: -189.926 Base-Backbone interact. energy: -1.275 local terms energy: -205.795667 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -704.468175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.468175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.723690 (E_RNA) where: Base-Base interactions energy: -510.119 where: short stacking energy: -188.610 Base-Backbone interact. energy: 0.264 local terms energy: -197.868305 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -664.951177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.951177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.105762 (E_RNA) where: Base-Base interactions energy: -479.929 where: short stacking energy: -183.069 Base-Backbone interact. energy: 2.805 local terms energy: -196.982140 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -676.513762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.513762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.480231 (E_RNA) where: Base-Base interactions energy: -481.147 where: short stacking energy: -164.510 Base-Backbone interact. energy: -1.848 local terms energy: -194.485027 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -538.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664474 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -126.244 Base-Backbone interact. energy: 8.983 local terms energy: -193.855203 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 11.364 (S_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: 418 Temperature: 0.900000 Total energy: -855.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.358308 (E_RNA) where: Base-Base interactions energy: -624.170 where: short stacking energy: -232.535 Base-Backbone interact. energy: -1.050 local terms energy: -231.138308 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.692 (S_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: 418 Temperature: 0.964286 Total energy: -813.993088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.993088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.857008 (E_RNA) where: Base-Base interactions energy: -602.515 where: short stacking energy: -216.523 Base-Backbone interact. energy: -0.467 local terms energy: -211.874687 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -740.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.949959 (E_RNA) where: Base-Base interactions energy: -509.788 where: short stacking energy: -183.478 Base-Backbone interact. energy: -1.862 local terms energy: -230.299732 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -749.569054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.569054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.551391 (E_RNA) where: Base-Base interactions energy: -551.716 where: short stacking energy: -210.932 Base-Backbone interact. energy: 3.879 local terms energy: -212.714618 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -713.085424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.085424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.370990 (E_RNA) where: Base-Base interactions energy: -511.240 where: short stacking energy: -189.273 Base-Backbone interact. energy: -0.229 local terms energy: -203.902389 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -669.186793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.186793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.147645 (E_RNA) where: Base-Base interactions energy: -479.932 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.340 local terms energy: -196.875089 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -681.648804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.648804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.881162 (E_RNA) where: Base-Base interactions energy: -495.539 where: short stacking energy: -167.438 Base-Backbone interact. energy: -2.217 local terms energy: -184.125023 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.232 (S_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: 418 Temperature: 1.350000 Total energy: -530.013952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936232 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -143.518 Base-Backbone interact. energy: 7.512 local terms energy: -164.946672 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 10.922 (S_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: 419 Temperature: 0.900000 Total energy: -872.323513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.323513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.776507 (E_RNA) where: Base-Base interactions energy: -615.418 where: short stacking energy: -232.830 Base-Backbone interact. energy: -1.431 local terms energy: -255.927971 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 0.453 (S_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: 419 Temperature: 0.964286 Total energy: -822.608849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.608849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.278392 (E_RNA) where: Base-Base interactions energy: -597.473 where: short stacking energy: -217.464 Base-Backbone interact. energy: 0.685 local terms energy: -226.490724 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -765.085596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.928942 (E_RNA) where: Base-Base interactions energy: -548.242 where: short stacking energy: -200.194 Base-Backbone interact. energy: -1.950 local terms energy: -215.736897 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -748.079277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.079277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.511632 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -191.364 Base-Backbone interact. energy: 0.716 local terms energy: -223.083847 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -688.601349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.601349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.822403 (E_RNA) where: Base-Base interactions energy: -495.179 where: short stacking energy: -175.580 Base-Backbone interact. energy: -2.079 local terms energy: -193.564702 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -707.739176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.739176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.387311 (E_RNA) where: Base-Base interactions energy: -521.826 where: short stacking energy: -182.770 Base-Backbone interact. energy: -1.506 local terms energy: -185.055270 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -640.399908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.399908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.545663 (E_RNA) where: Base-Base interactions energy: -474.281 where: short stacking energy: -174.801 Base-Backbone interact. energy: -2.293 local terms energy: -169.971833 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -517.082633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718902 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -141.289 Base-Backbone interact. energy: -3.368 local terms energy: -156.128698 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -848.756784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.756784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.698330 (E_RNA) where: Base-Base interactions energy: -620.755 where: short stacking energy: -229.169 Base-Backbone interact. energy: 1.060 local terms energy: -231.003909 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -64.774 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -832.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.733847 (E_RNA) where: Base-Base interactions energy: -605.178 where: short stacking energy: -229.334 Base-Backbone interact. energy: 1.503 local terms energy: -229.058991 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -774.305217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.305217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.759702 (E_RNA) where: Base-Base interactions energy: -549.564 where: short stacking energy: -208.198 Base-Backbone interact. energy: -0.006 local terms energy: -225.190089 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.454 (S_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: 420 Temperature: 1.092857 Total energy: -749.466554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.466554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.620612 (E_RNA) where: Base-Base interactions energy: -558.412 where: short stacking energy: -199.613 Base-Backbone interact. energy: 0.417 local terms energy: -199.625739 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -710.527503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.527503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.314022 (E_RNA) where: Base-Base interactions energy: -505.715 where: short stacking energy: -177.456 Base-Backbone interact. energy: -1.093 local terms energy: -204.506218 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -681.055172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.055172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.847586 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -181.850 Base-Backbone interact. energy: 2.480 local terms energy: -188.316991 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -610.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.937978 (E_RNA) where: Base-Base interactions energy: -451.283 where: short stacking energy: -166.012 Base-Backbone interact. energy: -2.362 local terms energy: -167.292579 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 10.241 (S_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: 420 Temperature: 1.350000 Total energy: -538.849630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.849630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331844 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -148.495 Base-Backbone interact. energy: 0.452 local terms energy: -152.682586 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -853.322047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.322047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.452026 (E_RNA) where: Base-Base interactions energy: -600.710 where: short stacking energy: -222.026 Base-Backbone interact. energy: -2.705 local terms energy: -252.036452 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 2.130 (S_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: 421 Temperature: 0.964286 Total energy: -837.930702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.930702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.920267 (E_RNA) where: Base-Base interactions energy: -602.848 where: short stacking energy: -216.084 Base-Backbone interact. energy: 0.881 local terms energy: -236.952759 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -787.247996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.247996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.128274 (E_RNA) where: Base-Base interactions energy: -570.350 where: short stacking energy: -219.889 Base-Backbone interact. energy: 0.229 local terms energy: -218.007760 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.880 (S_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: 421 Temperature: 1.092857 Total energy: -727.106481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.106481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.241167 (E_RNA) where: Base-Base interactions energy: -529.908 where: short stacking energy: -188.772 Base-Backbone interact. energy: 0.338 local terms energy: -205.671637 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -718.699948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.699948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.319636 (E_RNA) where: Base-Base interactions energy: -524.211 where: short stacking energy: -173.282 Base-Backbone interact. energy: -1.675 local terms energy: -194.433407 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 1.620 (S_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: 421 Temperature: 1.221429 Total energy: -667.870912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.870912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.984937 (E_RNA) where: Base-Base interactions energy: -480.404 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.725 local terms energy: -188.855802 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -568.544941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264215 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -153.463 Base-Backbone interact. energy: 0.950 local terms energy: -176.882661 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -543.816926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798143 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -140.100 Base-Backbone interact. energy: -1.618 local terms energy: -155.811592 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -868.905812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.905812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.901820 (E_RNA) where: Base-Base interactions energy: -608.018 where: short stacking energy: -238.003 Base-Backbone interact. energy: -0.842 local terms energy: -261.041622 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -832.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.636576 (E_RNA) where: Base-Base interactions energy: -602.980 where: short stacking energy: -217.753 Base-Backbone interact. energy: -1.378 local terms energy: -230.279347 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -796.089137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.089137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.207699 (E_RNA) where: Base-Base interactions energy: -566.129 where: short stacking energy: -212.444 Base-Backbone interact. energy: -0.976 local terms energy: -230.102851 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -730.883771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.883771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.244299 (E_RNA) where: Base-Base interactions energy: -528.326 where: short stacking energy: -192.419 Base-Backbone interact. energy: 0.739 local terms energy: -209.657616 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -725.970949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.970949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.426739 (E_RNA) where: Base-Base interactions energy: -552.930 where: short stacking energy: -198.176 Base-Backbone interact. energy: -0.763 local terms energy: -173.733418 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -683.199457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.199457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.498549 (E_RNA) where: Base-Base interactions energy: -510.353 where: short stacking energy: -186.711 Base-Backbone interact. energy: -1.732 local terms energy: -173.413962 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 2.299 (S_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: 422 Temperature: 1.285714 Total energy: -572.289022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157504 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -152.798 Base-Backbone interact. energy: 2.950 local terms energy: -166.740530 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -543.010219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785528 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -150.950 Base-Backbone interact. energy: -2.144 local terms energy: -134.520126 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -845.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.249973 (E_RNA) where: Base-Base interactions energy: -598.877 where: short stacking energy: -217.840 Base-Backbone interact. energy: -0.738 local terms energy: -246.634893 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -836.896672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.896672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.555537 (E_RNA) where: Base-Base interactions energy: -600.785 where: short stacking energy: -211.995 Base-Backbone interact. energy: -1.833 local terms energy: -236.937229 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -779.660030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.660030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.199662 (E_RNA) where: Base-Base interactions energy: -556.551 where: short stacking energy: -211.021 Base-Backbone interact. energy: 2.352 local terms energy: -226.001053 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -757.950774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.950774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.020597 (E_RNA) where: Base-Base interactions energy: -544.839 where: short stacking energy: -196.419 Base-Backbone interact. energy: -1.808 local terms energy: -212.373282 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -744.967936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.967936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.337540 (E_RNA) where: Base-Base interactions energy: -545.793 where: short stacking energy: -200.327 Base-Backbone interact. energy: -1.187 local terms energy: -206.358145 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -659.029684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.029684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.837931 (E_RNA) where: Base-Base interactions energy: -468.130 where: short stacking energy: -160.522 Base-Backbone interact. energy: 2.514 local terms energy: -197.221050 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 3.808 (S_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: 423 Temperature: 1.285714 Total energy: -599.651950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.386114 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -144.956 Base-Backbone interact. energy: -1.916 local terms energy: -176.331683 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -570.588910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.154731 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -158.239 Base-Backbone interact. energy: 2.130 local terms energy: -152.958752 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -841.486177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.486177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.224494 (E_RNA) where: Base-Base interactions energy: -591.278 where: short stacking energy: -231.627 Base-Backbone interact. energy: -2.281 local terms energy: -248.665523 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.738 (S_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: 424 Temperature: 0.964286 Total energy: -858.653008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.653008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.838315 (E_RNA) where: Base-Base interactions energy: -624.724 where: short stacking energy: -224.256 Base-Backbone interact. energy: -1.335 local terms energy: -233.779199 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -771.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.936930 (E_RNA) where: Base-Base interactions energy: -555.280 where: short stacking energy: -203.987 Base-Backbone interact. energy: -1.818 local terms energy: -214.839815 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -771.562862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.562862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.218474 (E_RNA) where: Base-Base interactions energy: -549.846 where: short stacking energy: -190.253 Base-Backbone interact. energy: -3.384 local terms energy: -218.988968 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.656 (S_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: 424 Temperature: 1.157143 Total energy: -748.114171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.114171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.631546 (E_RNA) where: Base-Base interactions energy: -554.618 where: short stacking energy: -205.545 Base-Backbone interact. energy: 5.083 local terms energy: -208.096953 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 9.517 (S_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: 424 Temperature: 1.221429 Total energy: -678.319593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.319593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.995556 (E_RNA) where: Base-Base interactions energy: -489.545 where: short stacking energy: -182.549 Base-Backbone interact. energy: 1.232 local terms energy: -192.682548 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -576.396449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113419 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -146.388 Base-Backbone interact. energy: 1.044 local terms energy: -169.248293 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -577.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893572 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -136.664 Base-Backbone interact. energy: 2.108 local terms energy: -170.987148 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 8.459 (S_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: 425 Temperature: 0.900000 Total energy: -849.926704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.926704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.581045 (E_RNA) where: Base-Base interactions energy: -619.412 where: short stacking energy: -233.171 Base-Backbone interact. energy: 1.362 local terms energy: -232.531175 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.654 (S_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: 425 Temperature: 0.964286 Total energy: -860.202309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.202309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.673862 (E_RNA) where: Base-Base interactions energy: -624.020 where: short stacking energy: -227.384 Base-Backbone interact. energy: -0.447 local terms energy: -237.206464 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -784.039231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.039231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.056053 (E_RNA) where: Base-Base interactions energy: -564.115 where: short stacking energy: -209.011 Base-Backbone interact. energy: 5.479 local terms energy: -226.420898 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -53.341 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -752.383595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.383595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.087441 (E_RNA) where: Base-Base interactions energy: -557.100 where: short stacking energy: -211.029 Base-Backbone interact. energy: -0.757 local terms energy: -208.231205 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 13.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -740.219627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.219627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.051870 (E_RNA) where: Base-Base interactions energy: -534.032 where: short stacking energy: -209.134 Base-Backbone interact. energy: -0.336 local terms energy: -206.683554 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.832 (S_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: 425 Temperature: 1.221429 Total energy: -697.238733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.687428 (E_RNA) where: Base-Base interactions energy: -502.206 where: short stacking energy: -181.982 Base-Backbone interact. energy: -0.712 local terms energy: -196.769445 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -601.642269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906619 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -155.942 Base-Backbone interact. energy: 0.048 local terms energy: -181.185780 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -553.156712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.156712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950264 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -134.581 Base-Backbone interact. energy: 2.759 local terms energy: -160.379547 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -839.735633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.735633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.251266 (E_RNA) where: Base-Base interactions energy: -616.603 where: short stacking energy: -218.604 Base-Backbone interact. energy: -1.571 local terms energy: -223.077031 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -861.068258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.224410 (E_RNA) where: Base-Base interactions energy: -629.569 where: short stacking energy: -234.484 Base-Backbone interact. energy: -0.941 local terms energy: -231.714532 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -785.444216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.444216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.465579 (E_RNA) where: Base-Base interactions energy: -568.245 where: short stacking energy: -194.762 Base-Backbone interact. energy: -1.686 local terms energy: -216.534757 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -733.118745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.118745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.769466 (E_RNA) where: Base-Base interactions energy: -534.632 where: short stacking energy: -199.461 Base-Backbone interact. energy: -1.152 local terms energy: -207.985543 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -735.636233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.636233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.259988 (E_RNA) where: Base-Base interactions energy: -529.929 where: short stacking energy: -192.213 Base-Backbone interact. energy: 1.567 local terms energy: -207.897979 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.624 (S_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: 426 Temperature: 1.221429 Total energy: -698.119245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.119245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.260420 (E_RNA) where: Base-Base interactions energy: -505.171 where: short stacking energy: -182.317 Base-Backbone interact. energy: 1.041 local terms energy: -196.130929 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -587.158263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379102 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -143.775 Base-Backbone interact. energy: -2.031 local terms energy: -170.728804 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 6.221 (S_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: 426 Temperature: 1.350000 Total energy: -548.914347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813175 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -153.845 Base-Backbone interact. energy: 0.744 local terms energy: -150.803679 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 7.899 (S_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: 427 Temperature: 0.900000 Total energy: -842.597036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.597036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.036344 (E_RNA) where: Base-Base interactions energy: -614.262 where: short stacking energy: -221.750 Base-Backbone interact. energy: -1.002 local terms energy: -227.772340 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -843.297534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.297534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.616142 (E_RNA) where: Base-Base interactions energy: -607.295 where: short stacking energy: -225.011 Base-Backbone interact. energy: -2.204 local terms energy: -235.116887 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -780.580882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.580882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.478658 (E_RNA) where: Base-Base interactions energy: -579.358 where: short stacking energy: -202.982 Base-Backbone interact. energy: -0.782 local terms energy: -202.338835 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -752.882964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.882964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.874502 (E_RNA) where: Base-Base interactions energy: -548.384 where: short stacking energy: -210.767 Base-Backbone interact. energy: -0.242 local terms energy: -205.248130 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 0.992 (S_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: 427 Temperature: 1.157143 Total energy: -708.475558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.475558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.282525 (E_RNA) where: Base-Base interactions energy: -522.340 where: short stacking energy: -194.343 Base-Backbone interact. energy: 0.126 local terms energy: -195.068410 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 8.807 (S_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: 427 Temperature: 1.221429 Total energy: -668.556971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.556971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.757094 (E_RNA) where: Base-Base interactions energy: -485.681 where: short stacking energy: -186.510 Base-Backbone interact. energy: -0.096 local terms energy: -185.980907 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 3.200 (S_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: 427 Temperature: 1.285714 Total energy: -608.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549198 (E_RNA) where: Base-Base interactions energy: -453.760 where: short stacking energy: -156.423 Base-Backbone interact. energy: -2.350 local terms energy: -155.439502 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 3.392 (S_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: 427 Temperature: 1.350000 Total energy: -607.337709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.840038 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.184 local terms energy: -173.337958 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -856.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.107436 (E_RNA) where: Base-Base interactions energy: -620.153 where: short stacking energy: -226.083 Base-Backbone interact. energy: -2.426 local terms energy: -234.529034 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.998 (S_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: 428 Temperature: 0.964286 Total energy: -822.355494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.355494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.294018 (E_RNA) where: Base-Base interactions energy: -597.233 where: short stacking energy: -212.762 Base-Backbone interact. energy: 4.920 local terms energy: -230.981297 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -788.770532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.770532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.364539 (E_RNA) where: Base-Base interactions energy: -559.786 where: short stacking energy: -196.567 Base-Backbone interact. energy: -0.593 local terms energy: -228.985910 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -759.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.314974 (E_RNA) where: Base-Base interactions energy: -539.260 where: short stacking energy: -191.037 Base-Backbone interact. energy: -1.409 local terms energy: -219.646233 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 1.241 (S_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: 428 Temperature: 1.157143 Total energy: -726.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.796255 (E_RNA) where: Base-Base interactions energy: -525.251 where: short stacking energy: -191.913 Base-Backbone interact. energy: -1.232 local terms energy: -210.313794 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -642.980293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.980293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.051951 (E_RNA) where: Base-Base interactions energy: -457.412 where: short stacking energy: -174.696 Base-Backbone interact. energy: -1.534 local terms energy: -187.106012 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -600.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986622 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -162.001 Base-Backbone interact. energy: -1.827 local terms energy: -170.053389 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -588.898364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728826 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -144.223 Base-Backbone interact. energy: -1.569 local terms energy: -171.544572 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -854.664539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.664539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.407636 (E_RNA) where: Base-Base interactions energy: -618.145 where: short stacking energy: -221.802 Base-Backbone interact. energy: -0.196 local terms energy: -237.067115 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -58.297 Dist. restrs. and SS energy: 0.743 (S_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: 429 Temperature: 0.964286 Total energy: -823.801282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.801282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.843568 (E_RNA) where: Base-Base interactions energy: -601.685 where: short stacking energy: -210.309 Base-Backbone interact. energy: 0.713 local terms energy: -223.871752 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -787.086504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.086504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.996988 (E_RNA) where: Base-Base interactions energy: -556.847 where: short stacking energy: -199.518 Base-Backbone interact. energy: -1.549 local terms energy: -229.600990 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -771.209140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.209140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.085740 (E_RNA) where: Base-Base interactions energy: -560.716 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.016 local terms energy: -211.353564 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -727.455561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.455561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.439972 (E_RNA) where: Base-Base interactions energy: -547.743 where: short stacking energy: -204.761 Base-Backbone interact. energy: -0.431 local terms energy: -189.266132 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 9.984 (S_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: 429 Temperature: 1.221429 Total energy: -647.218080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.218080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.648377 (E_RNA) where: Base-Base interactions energy: -462.338 where: short stacking energy: -158.009 Base-Backbone interact. energy: -1.186 local terms energy: -188.124952 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 4.430 (S_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: 429 Temperature: 1.285714 Total energy: -574.626405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056554 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -150.976 Base-Backbone interact. energy: -2.097 local terms energy: -167.255705 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 14.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -571.055283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570368 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -154.500 Base-Backbone interact. energy: -1.322 local terms energy: -164.066306 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 9.515 (S_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: 430 Temperature: 0.900000 Total energy: -851.229642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.168449 (E_RNA) where: Base-Base interactions energy: -610.461 where: short stacking energy: -221.831 Base-Backbone interact. energy: 0.043 local terms energy: -241.749803 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -841.036192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.036192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.109645 (E_RNA) where: Base-Base interactions energy: -610.417 where: short stacking energy: -230.801 Base-Backbone interact. energy: 0.280 local terms energy: -231.972000 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -788.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.737450 (E_RNA) where: Base-Base interactions energy: -560.935 where: short stacking energy: -197.600 Base-Backbone interact. energy: 2.162 local terms energy: -230.964487 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -775.017398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.017398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.581068 (E_RNA) where: Base-Base interactions energy: -553.106 where: short stacking energy: -200.129 Base-Backbone interact. energy: -1.965 local terms energy: -220.509985 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -710.802882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.240552 (E_RNA) where: Base-Base interactions energy: -535.945 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.048 local terms energy: -182.247046 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 7.438 (S_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: 430 Temperature: 1.221429 Total energy: -670.494845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.494845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.818678 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -168.654 Base-Backbone interact. energy: -1.913 local terms energy: -197.278249 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 2.324 (S_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: 430 Temperature: 1.285714 Total energy: -619.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.223807 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -157.671 Base-Backbone interact. energy: -1.188 local terms energy: -176.660266 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -548.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169598 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.430 local terms energy: -167.158053 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 8.413 (S_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: 431 Temperature: 0.900000 Total energy: -854.882220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.882220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.772540 (E_RNA) where: Base-Base interactions energy: -606.889 where: short stacking energy: -236.135 Base-Backbone interact. energy: 4.481 local terms energy: -253.364685 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -836.589368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.589368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.561469 (E_RNA) where: Base-Base interactions energy: -608.388 where: short stacking energy: -216.536 Base-Backbone interact. energy: -0.399 local terms energy: -228.774813 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -808.092150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.092150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.468133 (E_RNA) where: Base-Base interactions energy: -562.971 where: short stacking energy: -205.815 Base-Backbone interact. energy: -1.167 local terms energy: -244.330205 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -760.192596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.439797 (E_RNA) where: Base-Base interactions energy: -554.183 where: short stacking energy: -185.576 Base-Backbone interact. energy: -1.555 local terms energy: -204.701584 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -681.217201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.217201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.382932 (E_RNA) where: Base-Base interactions energy: -492.842 where: short stacking energy: -178.711 Base-Backbone interact. energy: -0.939 local terms energy: -196.602574 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 9.166 (S_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: 431 Temperature: 1.221429 Total energy: -703.086872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.086872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.073471 (E_RNA) where: Base-Base interactions energy: -493.831 where: short stacking energy: -195.932 Base-Backbone interact. energy: -0.590 local terms energy: -210.653118 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 1.987 (S_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: 431 Temperature: 1.285714 Total energy: -596.805007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342322 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -165.652 Base-Backbone interact. energy: 1.843 local terms energy: -177.485180 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -523.618032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.618032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085127 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -158.208 Base-Backbone interact. energy: 5.164 local terms energy: -174.120940 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 16.467 (S_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: 432 Temperature: 0.900000 Total energy: -841.982672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.982672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.628478 (E_RNA) where: Base-Base interactions energy: -593.759 where: short stacking energy: -215.080 Base-Backbone interact. energy: -1.724 local terms energy: -247.145008 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -832.277612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.277612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.961375 (E_RNA) where: Base-Base interactions energy: -590.943 where: short stacking energy: -205.782 Base-Backbone interact. energy: 2.496 local terms energy: -244.513804 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -782.129804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.129804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.724747 (E_RNA) where: Base-Base interactions energy: -560.075 where: short stacking energy: -197.653 Base-Backbone interact. energy: -0.478 local terms energy: -223.172247 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -751.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.773670 (E_RNA) where: Base-Base interactions energy: -549.201 where: short stacking energy: -202.833 Base-Backbone interact. energy: -0.505 local terms energy: -202.067849 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.554 (S_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: 432 Temperature: 1.157143 Total energy: -695.373633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.373633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.808927 (E_RNA) where: Base-Base interactions energy: -513.858 where: short stacking energy: -178.539 Base-Backbone interact. energy: 1.726 local terms energy: -191.676773 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -715.048690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.048690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.028820 (E_RNA) where: Base-Base interactions energy: -519.093 where: short stacking energy: -180.046 Base-Backbone interact. energy: 1.257 local terms energy: -199.191983 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -537.072688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486792 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -150.865 Base-Backbone interact. energy: -2.411 local terms energy: -157.533839 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 11.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -564.308234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845496 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -149.577 Base-Backbone interact. energy: -1.109 local terms energy: -145.300623 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 7.537 (S_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: 433 Temperature: 0.900000 Total energy: -832.667284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.667284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.780576 (E_RNA) where: Base-Base interactions energy: -609.814 where: short stacking energy: -221.108 Base-Backbone interact. energy: -0.393 local terms energy: -223.573965 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -826.707660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.707660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.900519 (E_RNA) where: Base-Base interactions energy: -590.214 where: short stacking energy: -211.542 Base-Backbone interact. energy: -0.824 local terms energy: -236.862651 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -813.101697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.101697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.654461 (E_RNA) where: Base-Base interactions energy: -578.623 where: short stacking energy: -225.247 Base-Backbone interact. energy: -3.441 local terms energy: -231.591004 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -750.746634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.746634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.494548 (E_RNA) where: Base-Base interactions energy: -538.856 where: short stacking energy: -191.998 Base-Backbone interact. energy: 0.928 local terms energy: -213.566022 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -666.789315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.789315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.802588 (E_RNA) where: Base-Base interactions energy: -488.891 where: short stacking energy: -169.322 Base-Backbone interact. energy: 2.193 local terms energy: -187.104562 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -717.834400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.834400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.207571 (E_RNA) where: Base-Base interactions energy: -518.327 where: short stacking energy: -187.769 Base-Backbone interact. energy: -0.003 local terms energy: -201.877378 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -553.886596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.886596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906894 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.978 local terms energy: -183.934065 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 18.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -560.084796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567444 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -136.669 Base-Backbone interact. energy: 0.639 local terms energy: -160.378361 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -813.306167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.306167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.428296 (E_RNA) where: Base-Base interactions energy: -572.212 where: short stacking energy: -203.518 Base-Backbone interact. energy: -1.543 local terms energy: -240.673162 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 1.122 (S_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: 434 Temperature: 0.964286 Total energy: -847.113796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.113796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.627298 (E_RNA) where: Base-Base interactions energy: -615.541 where: short stacking energy: -229.727 Base-Backbone interact. energy: -1.574 local terms energy: -230.512767 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -793.746298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.746298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.857054 (E_RNA) where: Base-Base interactions energy: -559.612 where: short stacking energy: -202.526 Base-Backbone interact. energy: -4.197 local terms energy: -231.048320 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -758.339318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.339318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.001132 (E_RNA) where: Base-Base interactions energy: -539.584 where: short stacking energy: -193.485 Base-Backbone interact. energy: -3.439 local terms energy: -216.978690 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 1.662 (S_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: 434 Temperature: 1.157143 Total energy: -725.835746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.835746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.413980 (E_RNA) where: Base-Base interactions energy: -533.429 where: short stacking energy: -196.990 Base-Backbone interact. energy: 0.752 local terms energy: -195.736845 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -684.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.429771 (E_RNA) where: Base-Base interactions energy: -509.372 where: short stacking energy: -192.385 Base-Backbone interact. energy: 0.664 local terms energy: -183.721806 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 7.869 (S_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: 434 Temperature: 1.285714 Total energy: -581.329512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.329512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501322 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -152.795 Base-Backbone interact. energy: -1.647 local terms energy: -164.515095 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -556.133803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793623 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -155.274 Base-Backbone interact. energy: 1.445 local terms energy: -167.088352 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 10.660 (S_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: 435 Temperature: 0.900000 Total energy: -813.391691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.391691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.079744 (E_RNA) where: Base-Base interactions energy: -574.933 where: short stacking energy: -226.792 Base-Backbone interact. energy: -0.860 local terms energy: -238.286651 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -826.891165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.891165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.416709 (E_RNA) where: Base-Base interactions energy: -592.976 where: short stacking energy: -227.676 Base-Backbone interact. energy: 2.290 local terms energy: -237.730436 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -56.141 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -790.585984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.585984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.842605 (E_RNA) where: Base-Base interactions energy: -561.208 where: short stacking energy: -208.315 Base-Backbone interact. energy: -0.840 local terms energy: -230.794762 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -59.913 Dist. restrs. and SS energy: 2.257 (S_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: 435 Temperature: 1.092857 Total energy: -735.053141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.053141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.803703 (E_RNA) where: Base-Base interactions energy: -540.154 where: short stacking energy: -196.076 Base-Backbone interact. energy: 0.256 local terms energy: -197.905912 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -734.547815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.547815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.877131 (E_RNA) where: Base-Base interactions energy: -525.029 where: short stacking energy: -183.107 Base-Backbone interact. energy: 0.873 local terms energy: -211.721295 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 1.329 (S_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: 435 Temperature: 1.221429 Total energy: -683.965745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.965745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.534010 (E_RNA) where: Base-Base interactions energy: -488.725 where: short stacking energy: -169.826 Base-Backbone interact. energy: -1.732 local terms energy: -201.076929 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -590.321907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.722376 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.748 local terms energy: -171.460725 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 8.400 (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: 435 Temperature: 1.350000 Total energy: -553.073159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940110 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -149.193 Base-Backbone interact. energy: 4.005 local terms energy: -157.258731 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 7.867 (S_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: 436 Temperature: 0.900000 Total energy: -838.990647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.990647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.427244 (E_RNA) where: Base-Base interactions energy: -605.612 where: short stacking energy: -217.802 Base-Backbone interact. energy: -1.846 local terms energy: -231.969021 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -827.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.343669 (E_RNA) where: Base-Base interactions energy: -591.596 where: short stacking energy: -222.212 Base-Backbone interact. energy: 3.345 local terms energy: -240.093133 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -805.230389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.230389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.801107 (E_RNA) where: Base-Base interactions energy: -582.573 where: short stacking energy: -208.152 Base-Backbone interact. energy: -0.051 local terms energy: -224.177053 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -734.280958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.280958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.444032 (E_RNA) where: Base-Base interactions energy: -527.837 where: short stacking energy: -196.948 Base-Backbone interact. energy: 1.423 local terms energy: -210.029607 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -728.138168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.138168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.795523 (E_RNA) where: Base-Base interactions energy: -522.963 where: short stacking energy: -194.352 Base-Backbone interact. energy: -1.699 local terms energy: -204.133486 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -676.348395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.348395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.015783 (E_RNA) where: Base-Base interactions energy: -489.508 where: short stacking energy: -173.258 Base-Backbone interact. energy: 2.303 local terms energy: -198.810250 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -606.674943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.897107 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.575 local terms energy: -192.125163 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 14.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -541.259059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344647 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -132.293 Base-Backbone interact. energy: -1.093 local terms energy: -159.490493 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -808.694924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.694924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.514331 (E_RNA) where: Base-Base interactions energy: -575.059 where: short stacking energy: -218.210 Base-Backbone interact. energy: -1.549 local terms energy: -232.906146 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -809.207375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.207375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.206264 (E_RNA) where: Base-Base interactions energy: -589.235 where: short stacking energy: -204.353 Base-Backbone interact. energy: 0.870 local terms energy: -221.841355 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -803.270232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.270232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.832779 (E_RNA) where: Base-Base interactions energy: -568.279 where: short stacking energy: -206.036 Base-Backbone interact. energy: -0.269 local terms energy: -236.283905 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -718.945029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.945029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.840481 (E_RNA) where: Base-Base interactions energy: -529.951 where: short stacking energy: -200.830 Base-Backbone interact. energy: -0.857 local terms energy: -191.032511 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 2.895 (S_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: 437 Temperature: 1.157143 Total energy: -700.448218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.448218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.934469 (E_RNA) where: Base-Base interactions energy: -517.588 where: short stacking energy: -188.424 Base-Backbone interact. energy: -0.140 local terms energy: -185.206672 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 2.486 (S_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: 437 Temperature: 1.221429 Total energy: -696.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.521547 (E_RNA) where: Base-Base interactions energy: -504.444 where: short stacking energy: -176.721 Base-Backbone interact. energy: 1.408 local terms energy: -202.485171 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -597.547391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346567 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -164.770 Base-Backbone interact. energy: -1.076 local terms energy: -199.333405 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 16.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -546.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135246 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -144.042 Base-Backbone interact. energy: -2.269 local terms energy: -147.519458 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -841.223683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.223683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.690671 (E_RNA) where: Base-Base interactions energy: -612.926 where: short stacking energy: -206.641 Base-Backbone interact. energy: -2.464 local terms energy: -227.300987 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 1.467 (S_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: 438 Temperature: 0.964286 Total energy: -786.099187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.099187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.998913 (E_RNA) where: Base-Base interactions energy: -560.389 where: short stacking energy: -203.205 Base-Backbone interact. energy: -0.075 local terms energy: -226.535026 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -828.120262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.120262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.270114 (E_RNA) where: Base-Base interactions energy: -588.492 where: short stacking energy: -219.368 Base-Backbone interact. energy: -0.112 local terms energy: -241.666205 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -741.150011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.150011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.167553 (E_RNA) where: Base-Base interactions energy: -533.985 where: short stacking energy: -207.471 Base-Backbone interact. energy: -0.701 local terms energy: -208.481283 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -715.974315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.974315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.752977 (E_RNA) where: Base-Base interactions energy: -526.577 where: short stacking energy: -204.890 Base-Backbone interact. energy: 1.326 local terms energy: -196.502372 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -666.673991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.673991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.416026 (E_RNA) where: Base-Base interactions energy: -495.169 where: short stacking energy: -181.709 Base-Backbone interact. energy: -0.359 local terms energy: -179.887737 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -543.757230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.757230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283276 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -135.927 Base-Backbone interact. energy: 0.988 local terms energy: -162.569974 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 15.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -576.984323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501252 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -152.316 Base-Backbone interact. energy: 2.380 local terms energy: -191.597943 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 15.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -832.759390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.759390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.258354 (E_RNA) where: Base-Base interactions energy: -594.327 where: short stacking energy: -205.738 Base-Backbone interact. energy: -1.522 local terms energy: -237.409473 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -828.359646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.359646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.606038 (E_RNA) where: Base-Base interactions energy: -595.375 where: short stacking energy: -205.120 Base-Backbone interact. energy: 0.389 local terms energy: -235.619790 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -784.889295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.889295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.208002 (E_RNA) where: Base-Base interactions energy: -552.653 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.296 local terms energy: -232.258812 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -742.815798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065401 (E_RNA) where: Base-Base interactions energy: -539.440 where: short stacking energy: -186.497 Base-Backbone interact. energy: -1.368 local terms energy: -203.258040 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -735.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.304132 (E_RNA) where: Base-Base interactions energy: -534.140 where: short stacking energy: -188.764 Base-Backbone interact. energy: 0.161 local terms energy: -202.324653 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 1.195 (S_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: 439 Temperature: 1.221429 Total energy: -676.643958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.643958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.774065 (E_RNA) where: Base-Base interactions energy: -501.497 where: short stacking energy: -178.876 Base-Backbone interact. energy: 5.816 local terms energy: -189.092645 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -569.766680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193757 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -164.197 Base-Backbone interact. energy: -1.670 local terms energy: -164.835547 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -577.048184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056735 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -147.016 Base-Backbone interact. energy: -1.404 local terms energy: -181.694321 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 14.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -859.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.302117 (E_RNA) where: Base-Base interactions energy: -626.489 where: short stacking energy: -224.380 Base-Backbone interact. energy: 1.150 local terms energy: -235.963025 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -811.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.402168 (E_RNA) where: Base-Base interactions energy: -589.005 where: short stacking energy: -209.670 Base-Backbone interact. energy: -1.510 local terms energy: -221.887696 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -775.842136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.842136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.958252 (E_RNA) where: Base-Base interactions energy: -555.623 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.906 local terms energy: -220.429195 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 1.116 (S_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: 440 Temperature: 1.092857 Total energy: -729.294693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.294693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.095029 (E_RNA) where: Base-Base interactions energy: -526.692 where: short stacking energy: -205.478 Base-Backbone interact. energy: 2.452 local terms energy: -207.854211 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 2.800 (S_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: 440 Temperature: 1.157143 Total energy: -671.926158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.926158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.757819 (E_RNA) where: Base-Base interactions energy: -482.589 where: short stacking energy: -166.459 Base-Backbone interact. energy: -2.132 local terms energy: -197.036908 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 9.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -717.015731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.015731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.988802 (E_RNA) where: Base-Base interactions energy: -532.804 where: short stacking energy: -176.855 Base-Backbone interact. energy: -0.508 local terms energy: -184.677485 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.973 (S_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: 440 Temperature: 1.285714 Total energy: -570.344188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437429 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.853 local terms energy: -158.434098 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 13.093 (S_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: 440 Temperature: 1.350000 Total energy: -569.050931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.509694 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -144.107 Base-Backbone interact. energy: -1.788 local terms energy: -172.127337 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 14.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -852.387342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.665810 (E_RNA) where: Base-Base interactions energy: -616.459 where: short stacking energy: -223.058 Base-Backbone interact. energy: -2.001 local terms energy: -236.205470 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 2.278 (S_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: 441 Temperature: 0.964286 Total energy: -833.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.991653 (E_RNA) where: Base-Base interactions energy: -588.238 where: short stacking energy: -219.026 Base-Backbone interact. energy: -1.751 local terms energy: -244.002712 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -771.837219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.837219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.495749 (E_RNA) where: Base-Base interactions energy: -552.248 where: short stacking energy: -210.215 Base-Backbone interact. energy: 0.599 local terms energy: -220.846071 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.659 (S_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: 441 Temperature: 1.092857 Total energy: -743.701079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.701079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.329285 (E_RNA) where: Base-Base interactions energy: -559.294 where: short stacking energy: -203.395 Base-Backbone interact. energy: -0.286 local terms energy: -185.749690 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.628 (S_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: 441 Temperature: 1.157143 Total energy: -680.429774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.429774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.142926 (E_RNA) where: Base-Base interactions energy: -505.206 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.219 local terms energy: -183.717011 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -722.715472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.841750 (E_RNA) where: Base-Base interactions energy: -515.453 where: short stacking energy: -170.298 Base-Backbone interact. energy: 1.432 local terms energy: -209.821562 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 1.126 (S_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: 441 Temperature: 1.285714 Total energy: -572.676281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019466 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -152.685 Base-Backbone interact. energy: -1.611 local terms energy: -172.011944 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 13.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -530.691020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.691020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906441 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -149.706 Base-Backbone interact. energy: 10.816 local terms energy: -150.915272 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 18.215 (S_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: 442 Temperature: 0.900000 Total energy: -831.851151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.851151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.640599 (E_RNA) where: Base-Base interactions energy: -603.900 where: short stacking energy: -229.342 Base-Backbone interact. energy: -1.343 local terms energy: -227.397841 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -826.372680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.372680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.105841 (E_RNA) where: Base-Base interactions energy: -607.825 where: short stacking energy: -218.698 Base-Backbone interact. energy: -1.338 local terms energy: -219.942847 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -61.159 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -792.660123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.660123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.182195 (E_RNA) where: Base-Base interactions energy: -574.131 where: short stacking energy: -210.197 Base-Backbone interact. energy: 1.842 local terms energy: -220.893878 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -726.295137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.295137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.398614 (E_RNA) where: Base-Base interactions energy: -525.143 where: short stacking energy: -195.680 Base-Backbone interact. energy: -1.610 local terms energy: -202.645556 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -705.747403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.747403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.674303 (E_RNA) where: Base-Base interactions energy: -518.347 where: short stacking energy: -183.056 Base-Backbone interact. energy: 3.272 local terms energy: -191.599019 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.927 (S_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: 442 Temperature: 1.221429 Total energy: -651.406900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.406900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.243606 (E_RNA) where: Base-Base interactions energy: -466.647 where: short stacking energy: -174.770 Base-Backbone interact. energy: 7.163 local terms energy: -198.759216 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -550.516641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.516641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.319032 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -131.152 Base-Backbone interact. energy: 0.790 local terms energy: -175.035480 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -564.441038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295951 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -149.572 Base-Backbone interact. energy: -2.637 local terms energy: -166.689914 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 14.855 (S_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: 443 Temperature: 0.900000 Total energy: -847.600562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.600562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.246850 (E_RNA) where: Base-Base interactions energy: -610.199 where: short stacking energy: -228.132 Base-Backbone interact. energy: -2.072 local terms energy: -235.975382 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.646 (S_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: 443 Temperature: 0.964286 Total energy: -834.817394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.817394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.400418 (E_RNA) where: Base-Base interactions energy: -601.181 where: short stacking energy: -218.155 Base-Backbone interact. energy: -0.584 local terms energy: -234.635111 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -788.290424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.638038 (E_RNA) where: Base-Base interactions energy: -564.012 where: short stacking energy: -206.697 Base-Backbone interact. energy: -1.501 local terms energy: -223.124816 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -730.372338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.372338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.457125 (E_RNA) where: Base-Base interactions energy: -516.535 where: short stacking energy: -182.165 Base-Backbone interact. energy: 0.166 local terms energy: -215.088516 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -710.977607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.977607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.679315 (E_RNA) where: Base-Base interactions energy: -509.665 where: short stacking energy: -202.093 Base-Backbone interact. energy: 2.716 local terms energy: -207.729803 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 3.702 (S_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: 443 Temperature: 1.221429 Total energy: -649.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.866763 (E_RNA) where: Base-Base interactions energy: -458.790 where: short stacking energy: -174.412 Base-Backbone interact. energy: 4.952 local terms energy: -203.027947 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 7.394 (S_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: 443 Temperature: 1.285714 Total energy: -585.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467405 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.805 local terms energy: -180.709944 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 12.905 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -537.594922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981599 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.453 local terms energy: -163.626906 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -846.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.347461 (E_RNA) where: Base-Base interactions energy: -600.868 where: short stacking energy: -212.745 Base-Backbone interact. energy: -2.007 local terms energy: -245.472955 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 1.822 (S_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: 444 Temperature: 0.964286 Total energy: -838.293527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.293527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.708084 (E_RNA) where: Base-Base interactions energy: -609.573 where: short stacking energy: -216.654 Base-Backbone interact. energy: 1.484 local terms energy: -230.619214 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -747.313483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.313483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.143130 (E_RNA) where: Base-Base interactions energy: -542.385 where: short stacking energy: -190.356 Base-Backbone interact. energy: 3.124 local terms energy: -210.882971 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -732.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.573738 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -185.669 Base-Backbone interact. energy: -0.237 local terms energy: -198.441267 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.804 (S_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: 444 Temperature: 1.157143 Total energy: -693.226162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.226162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.563610 (E_RNA) where: Base-Base interactions energy: -495.048 where: short stacking energy: -182.370 Base-Backbone interact. energy: 0.107 local terms energy: -201.622382 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -632.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.686943 (E_RNA) where: Base-Base interactions energy: -458.665 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.696 local terms energy: -180.326387 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 7.593 (S_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: 444 Temperature: 1.285714 Total energy: -577.091493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.155077 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -162.448 Base-Backbone interact. energy: -4.213 local terms energy: -167.132327 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 18.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -532.432910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.432910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226553 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -136.217 Base-Backbone interact. energy: 0.054 local terms energy: -166.339489 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 18.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -841.602240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.602240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.815374 (E_RNA) where: Base-Base interactions energy: -592.164 where: short stacking energy: -208.124 Base-Backbone interact. energy: -0.282 local terms energy: -250.368619 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 1.213 (S_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: 445 Temperature: 0.964286 Total energy: -826.826897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.826897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.127457 (E_RNA) where: Base-Base interactions energy: -596.581 where: short stacking energy: -221.823 Base-Backbone interact. energy: -2.087 local terms energy: -228.458822 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -757.912886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.912886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.713698 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -198.853 Base-Backbone interact. energy: -1.109 local terms energy: -203.396212 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -745.791828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.791828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.714842 (E_RNA) where: Base-Base interactions energy: -535.157 where: short stacking energy: -192.570 Base-Backbone interact. energy: -0.996 local terms energy: -210.562194 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.923 (S_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: 445 Temperature: 1.157143 Total energy: -690.550886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.550886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.109536 (E_RNA) where: Base-Base interactions energy: -497.262 where: short stacking energy: -181.438 Base-Backbone interact. energy: 0.450 local terms energy: -196.297611 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.559 (S_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: 445 Temperature: 1.221429 Total energy: -637.364429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.364429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.427839 (E_RNA) where: Base-Base interactions energy: -460.719 where: short stacking energy: -161.158 Base-Backbone interact. energy: -1.425 local terms energy: -184.283312 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 9.063 (S_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: 1.285714 Total energy: -560.576008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398198 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -145.488 Base-Backbone interact. energy: 0.296 local terms energy: -163.814002 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -582.456516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774817 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.308 local terms energy: -167.169313 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -834.286984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.286984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.619216 (E_RNA) where: Base-Base interactions energy: -596.028 where: short stacking energy: -216.011 Base-Backbone interact. energy: -1.962 local terms energy: -236.629335 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -58.061 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -859.295953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.295953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.116717 (E_RNA) where: Base-Base interactions energy: -608.638 where: short stacking energy: -231.027 Base-Backbone interact. energy: 0.792 local terms energy: -253.270830 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -777.734428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.734428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.486113 (E_RNA) where: Base-Base interactions energy: -550.562 where: short stacking energy: -188.394 Base-Backbone interact. energy: 1.888 local terms energy: -229.811679 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -728.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.147536 (E_RNA) where: Base-Base interactions energy: -534.791 where: short stacking energy: -188.375 Base-Backbone interact. energy: -1.104 local terms energy: -193.252533 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.912 (S_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: 446 Temperature: 1.157143 Total energy: -670.399482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.399482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.291985 (E_RNA) where: Base-Base interactions energy: -493.688 where: short stacking energy: -182.203 Base-Backbone interact. energy: 0.357 local terms energy: -190.961642 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -668.642044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.305901 (E_RNA) where: Base-Base interactions energy: -492.524 where: short stacking energy: -180.250 Base-Backbone interact. energy: 7.283 local terms energy: -188.065107 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 4.664 (S_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: 1.285714 Total energy: -572.102671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976326 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.402 local terms energy: -173.183143 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -557.680259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832378 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -150.761 Base-Backbone interact. energy: -1.091 local terms energy: -161.577969 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -847.560124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.560124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.960977 (E_RNA) where: Base-Base interactions energy: -622.360 where: short stacking energy: -223.757 Base-Backbone interact. energy: 0.177 local terms energy: -225.778732 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -823.739481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.739481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.540019 (E_RNA) where: Base-Base interactions energy: -596.523 where: short stacking energy: -224.053 Base-Backbone interact. energy: -0.182 local terms energy: -228.834615 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -774.528418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.528418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.343646 (E_RNA) where: Base-Base interactions energy: -552.694 where: short stacking energy: -206.474 Base-Backbone interact. energy: -0.545 local terms energy: -222.104174 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -692.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240972 (E_RNA) where: Base-Base interactions energy: -498.750 where: short stacking energy: -186.346 Base-Backbone interact. energy: 2.205 local terms energy: -203.696423 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -687.546364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.546364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.855499 (E_RNA) where: Base-Base interactions energy: -512.824 where: short stacking energy: -179.538 Base-Backbone interact. energy: -0.303 local terms energy: -175.728578 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.309 (S_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: 447 Temperature: 1.221429 Total energy: -680.121142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.121142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.860710 (E_RNA) where: Base-Base interactions energy: -490.287 where: short stacking energy: -178.463 Base-Backbone interact. energy: 3.880 local terms energy: -196.453706 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -564.836438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604054 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -140.104 Base-Backbone interact. energy: -2.486 local terms energy: -158.498570 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -580.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714497 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.340 local terms energy: -152.001096 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -842.169794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.169794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.654701 (E_RNA) where: Base-Base interactions energy: -593.743 where: short stacking energy: -218.377 Base-Backbone interact. energy: -1.079 local terms energy: -248.833110 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -826.411852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.411852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.755677 (E_RNA) where: Base-Base interactions energy: -599.102 where: short stacking energy: -212.070 Base-Backbone interact. energy: -2.247 local terms energy: -225.406738 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -780.964149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.964149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.920678 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -202.539 Base-Backbone interact. energy: -1.130 local terms energy: -245.381034 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.957 (S_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: 448 Temperature: 1.092857 Total energy: -695.862071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.862071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.850618 (E_RNA) where: Base-Base interactions energy: -525.551 where: short stacking energy: -188.423 Base-Backbone interact. energy: 2.737 local terms energy: -181.036827 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -709.459644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.459644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.736708 (E_RNA) where: Base-Base interactions energy: -520.566 where: short stacking energy: -186.519 Base-Backbone interact. energy: 0.959 local terms energy: -192.129715 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 2.277 (S_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: 448 Temperature: 1.221429 Total energy: -695.839951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.797284 (E_RNA) where: Base-Base interactions energy: -488.497 where: short stacking energy: -175.830 Base-Backbone interact. energy: 1.286 local terms energy: -211.586742 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 2.957 (S_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: 448 Temperature: 1.285714 Total energy: -598.788138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812531 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -146.514 Base-Backbone interact. energy: 1.111 local terms energy: -179.652326 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -561.344983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916458 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.493 local terms energy: -151.739286 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 15.571 (S_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: 449 Temperature: 0.900000 Total energy: -852.009314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.009314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.484399 (E_RNA) where: Base-Base interactions energy: -624.331 where: short stacking energy: -231.106 Base-Backbone interact. energy: -1.081 local terms energy: -228.072566 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -805.508012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.508012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.500864 (E_RNA) where: Base-Base interactions energy: -585.373 where: short stacking energy: -214.498 Base-Backbone interact. energy: -1.858 local terms energy: -219.269449 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -776.454574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.454574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.459174 (E_RNA) where: Base-Base interactions energy: -543.889 where: short stacking energy: -202.782 Base-Backbone interact. energy: -2.676 local terms energy: -230.893697 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -714.489962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.489962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.476989 (E_RNA) where: Base-Base interactions energy: -519.008 where: short stacking energy: -189.098 Base-Backbone interact. energy: -0.965 local terms energy: -196.504186 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 1.987 (S_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: 449 Temperature: 1.157143 Total energy: -666.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.307108 (E_RNA) where: Base-Base interactions energy: -489.885 where: short stacking energy: -169.418 Base-Backbone interact. energy: 5.545 local terms energy: -189.967646 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 7.610 (S_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: 449 Temperature: 1.221429 Total energy: -685.577262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.577262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.197405 (E_RNA) where: Base-Base interactions energy: -493.958 where: short stacking energy: -183.578 Base-Backbone interact. energy: 1.720 local terms energy: -195.959612 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 2.620 (S_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: 449 Temperature: 1.285714 Total energy: -612.757959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.757959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.621605 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -148.850 Base-Backbone interact. energy: -2.352 local terms energy: -174.644171 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 4.864 (S_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: 449 Temperature: 1.350000 Total energy: -539.556884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830907 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -120.741 Base-Backbone interact. energy: 0.676 local terms energy: -182.191526 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -827.385699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.385699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.691905 (E_RNA) where: Base-Base interactions energy: -598.105 where: short stacking energy: -211.216 Base-Backbone interact. energy: -1.951 local terms energy: -227.635698 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -830.926629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.926629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.817207 (E_RNA) where: Base-Base interactions energy: -583.134 where: short stacking energy: -217.221 Base-Backbone interact. energy: 0.580 local terms energy: -250.263557 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -767.157143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.157143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.566199 (E_RNA) where: Base-Base interactions energy: -550.998 where: short stacking energy: -197.836 Base-Backbone interact. energy: -2.688 local terms energy: -213.880028 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -714.475491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.475491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.017247 (E_RNA) where: Base-Base interactions energy: -518.325 where: short stacking energy: -186.415 Base-Backbone interact. energy: 1.148 local terms energy: -199.840672 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 2.542 (S_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: 450 Temperature: 1.157143 Total energy: -683.446250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.446250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.473281 (E_RNA) where: Base-Base interactions energy: -501.353 where: short stacking energy: -167.316 Base-Backbone interact. energy: 0.363 local terms energy: -185.482828 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 3.027 (S_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: 450 Temperature: 1.221429 Total energy: -687.689572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.689572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.540741 (E_RNA) where: Base-Base interactions energy: -498.003 where: short stacking energy: -188.290 Base-Backbone interact. energy: 4.036 local terms energy: -202.574200 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 8.851 (S_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: 1.285714 Total energy: -587.860924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216956 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.544 local terms energy: -165.321402 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 6.356 (S_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: 450 Temperature: 1.350000 Total energy: -579.773598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085968 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.107 local terms energy: -164.835627 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -838.407177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.407177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.721183 (E_RNA) where: Base-Base interactions energy: -597.249 where: short stacking energy: -200.639 Base-Backbone interact. energy: -2.303 local terms energy: -239.169543 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -834.221957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.221957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.441821 (E_RNA) where: Base-Base interactions energy: -586.940 where: short stacking energy: -217.111 Base-Backbone interact. energy: -0.450 local terms energy: -249.052472 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -768.165960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.165960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.372791 (E_RNA) where: Base-Base interactions energy: -545.375 where: short stacking energy: -208.173 Base-Backbone interact. energy: 2.082 local terms energy: -226.079730 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -734.272174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.272174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.685558 (E_RNA) where: Base-Base interactions energy: -529.722 where: short stacking energy: -185.167 Base-Backbone interact. energy: -1.312 local terms energy: -206.651219 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -709.495362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.574379 (E_RNA) where: Base-Base interactions energy: -521.931 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.749 local terms energy: -187.894467 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -649.223387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.859800 (E_RNA) where: Base-Base interactions energy: -476.359 where: short stacking energy: -174.956 Base-Backbone interact. energy: 0.768 local terms energy: -185.268435 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 11.636 (S_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: 451 Temperature: 1.285714 Total energy: -618.368369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.368369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.663075 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -167.814 Base-Backbone interact. energy: -1.543 local terms energy: -195.178249 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 12.295 (S_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: 451 Temperature: 1.350000 Total energy: -537.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.765626 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -143.531 Base-Backbone interact. energy: -2.398 local terms energy: -158.693855 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 6.852 (S_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: 452 Temperature: 0.900000 Total energy: -844.591533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.591533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.251739 (E_RNA) where: Base-Base interactions energy: -603.434 where: short stacking energy: -225.316 Base-Backbone interact. energy: -2.328 local terms energy: -239.490506 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -831.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.327994 (E_RNA) where: Base-Base interactions energy: -614.462 where: short stacking energy: -224.755 Base-Backbone interact. energy: -0.010 local terms energy: -217.856766 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -789.220398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.220398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.145890 (E_RNA) where: Base-Base interactions energy: -554.544 where: short stacking energy: -198.486 Base-Backbone interact. energy: -2.114 local terms energy: -233.487759 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.925 (S_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: 452 Temperature: 1.092857 Total energy: -736.348146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.348146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.585096 (E_RNA) where: Base-Base interactions energy: -529.663 where: short stacking energy: -186.797 Base-Backbone interact. energy: -0.561 local terms energy: -209.361515 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -714.525665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.525665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.531085 (E_RNA) where: Base-Base interactions energy: -508.380 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.555 local terms energy: -206.596172 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -614.767612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.452142 (E_RNA) where: Base-Base interactions energy: -463.760 where: short stacking energy: -170.454 Base-Backbone interact. energy: 3.007 local terms energy: -163.698383 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 9.685 (S_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: 452 Temperature: 1.285714 Total energy: -590.746355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976834 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -144.696 Base-Backbone interact. energy: 1.825 local terms energy: -180.892319 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 8.230 (S_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: 452 Temperature: 1.350000 Total energy: -558.778244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906790 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.286 local terms energy: -171.881340 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 12.129 (S_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: 453 Temperature: 0.900000 Total energy: -856.005321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.005321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.454425 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -221.815 Base-Backbone interact. energy: -1.529 local terms energy: -252.881240 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 0.449 (S_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: 453 Temperature: 0.964286 Total energy: -838.621617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.621617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.116544 (E_RNA) where: Base-Base interactions energy: -604.506 where: short stacking energy: -209.165 Base-Backbone interact. energy: 2.114 local terms energy: -236.725164 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -767.625794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.625794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.694912 (E_RNA) where: Base-Base interactions energy: -553.564 where: short stacking energy: -186.559 Base-Backbone interact. energy: -1.789 local terms energy: -213.342220 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 1.069 (S_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: 453 Temperature: 1.092857 Total energy: -748.898990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.898990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.023493 (E_RNA) where: Base-Base interactions energy: -554.230 where: short stacking energy: -206.446 Base-Backbone interact. energy: 1.258 local terms energy: -198.052040 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -692.878662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.878662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.256680 (E_RNA) where: Base-Base interactions energy: -484.634 where: short stacking energy: -181.985 Base-Backbone interact. energy: -0.740 local terms energy: -208.883309 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 1.378 (S_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: 453 Temperature: 1.221429 Total energy: -651.659407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.659407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.774432 (E_RNA) where: Base-Base interactions energy: -476.316 where: short stacking energy: -171.191 Base-Backbone interact. energy: 0.065 local terms energy: -185.523758 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 10.115 (S_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: 453 Temperature: 1.285714 Total energy: -587.826057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730594 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.696 local terms energy: -176.606181 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -517.039042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.039042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515777 (E_RNA) where: Base-Base interactions energy: -366.399 where: short stacking energy: -117.901 Base-Backbone interact. energy: 0.867 local terms energy: -166.983270 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -844.450582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.450582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.580210 (E_RNA) where: Base-Base interactions energy: -611.618 where: short stacking energy: -215.877 Base-Backbone interact. energy: -0.338 local terms energy: -232.623902 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -837.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.441005 (E_RNA) where: Base-Base interactions energy: -607.978 where: short stacking energy: -215.134 Base-Backbone interact. energy: -0.857 local terms energy: -229.606030 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -751.202551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.202551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.513712 (E_RNA) where: Base-Base interactions energy: -547.654 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.141 local terms energy: -206.718866 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -768.308266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.308266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.069175 (E_RNA) where: Base-Base interactions energy: -558.508 where: short stacking energy: -193.867 Base-Backbone interact. energy: 1.840 local terms energy: -212.400753 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -651.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.489118 (E_RNA) where: Base-Base interactions energy: -478.884 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.690 local terms energy: -183.915150 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -665.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.515183 (E_RNA) where: Base-Base interactions energy: -489.798 where: short stacking energy: -170.972 Base-Backbone interact. energy: 3.400 local terms energy: -180.117006 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -574.013893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.013893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360687 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -153.059 Base-Backbone interact. energy: 1.473 local terms energy: -173.564851 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 13.347 (S_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: 454 Temperature: 1.350000 Total energy: -511.724606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.448392 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -127.407 Base-Backbone interact. energy: -1.125 local terms energy: -165.705744 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 14.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -835.236501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.236501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.632575 (E_RNA) where: Base-Base interactions energy: -617.148 where: short stacking energy: -217.631 Base-Backbone interact. energy: -1.545 local terms energy: -216.939061 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 0.396 (S_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: 455 Temperature: 0.964286 Total energy: -851.061350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.061350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.706991 (E_RNA) where: Base-Base interactions energy: -604.827 where: short stacking energy: -228.704 Base-Backbone interact. energy: -3.158 local terms energy: -244.721776 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -763.695850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.695850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.220349 (E_RNA) where: Base-Base interactions energy: -555.296 where: short stacking energy: -202.969 Base-Backbone interact. energy: 7.583 local terms energy: -218.507899 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -772.365654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.365654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.616045 (E_RNA) where: Base-Base interactions energy: -560.334 where: short stacking energy: -219.653 Base-Backbone interact. energy: -1.160 local terms energy: -212.121256 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -662.263768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.263768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.666823 (E_RNA) where: Base-Base interactions energy: -494.647 where: short stacking energy: -190.033 Base-Backbone interact. energy: -0.005 local terms energy: -181.015293 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -667.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.156422 (E_RNA) where: Base-Base interactions energy: -480.272 where: short stacking energy: -181.207 Base-Backbone interact. energy: 3.802 local terms energy: -192.686057 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 1.893 (S_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: 455 Temperature: 1.285714 Total energy: -587.289709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.289709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522654 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -149.032 Base-Backbone interact. energy: -3.102 local terms energy: -199.480535 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 12.233 (S_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: 455 Temperature: 1.350000 Total energy: -513.215178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.215178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.674076 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -128.559 Base-Backbone interact. energy: 1.699 local terms energy: -155.358700 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 15.459 (S_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: 456 Temperature: 0.900000 Total energy: -857.945747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.945747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.648313 (E_RNA) where: Base-Base interactions energy: -609.353 where: short stacking energy: -224.441 Base-Backbone interact. energy: -2.958 local terms energy: -247.337059 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 1.703 (S_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: 456 Temperature: 0.964286 Total energy: -818.264019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.264019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.709872 (E_RNA) where: Base-Base interactions energy: -594.662 where: short stacking energy: -208.573 Base-Backbone interact. energy: -0.601 local terms energy: -223.446901 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -771.960664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.960664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.113198 (E_RNA) where: Base-Base interactions energy: -546.138 where: short stacking energy: -207.276 Base-Backbone interact. energy: -1.263 local terms energy: -225.712410 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -759.871201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.871201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.341152 (E_RNA) where: Base-Base interactions energy: -552.027 where: short stacking energy: -195.147 Base-Backbone interact. energy: -0.999 local terms energy: -209.314897 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -663.675708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.675708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.732978 (E_RNA) where: Base-Base interactions energy: -472.467 where: short stacking energy: -175.163 Base-Backbone interact. energy: 2.325 local terms energy: -195.591027 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -643.466924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.466924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.411779 (E_RNA) where: Base-Base interactions energy: -482.527 where: short stacking energy: -181.400 Base-Backbone interact. energy: 1.265 local terms energy: -179.149222 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 16.945 (S_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: 456 Temperature: 1.285714 Total energy: -603.131417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.862241 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -150.332 Base-Backbone interact. energy: 2.725 local terms energy: -168.762931 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -499.976045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.228134 (E_RNA) where: Base-Base interactions energy: -356.165 where: short stacking energy: -127.592 Base-Backbone interact. energy: 2.507 local terms energy: -156.569958 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 10.252 (S_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: 457 Temperature: 0.900000 Total energy: -856.024599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.024599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.501346 (E_RNA) where: Base-Base interactions energy: -615.597 where: short stacking energy: -219.526 Base-Backbone interact. energy: 2.049 local terms energy: -242.953223 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 0.477 (S_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: 457 Temperature: 0.964286 Total energy: -799.936160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.936160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.873092 (E_RNA) where: Base-Base interactions energy: -573.253 where: short stacking energy: -222.915 Base-Backbone interact. energy: -1.081 local terms energy: -227.539570 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -796.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.089840 (E_RNA) where: Base-Base interactions energy: -578.063 where: short stacking energy: -225.848 Base-Backbone interact. energy: -1.312 local terms energy: -217.714163 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.955 (S_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: 457 Temperature: 1.092857 Total energy: -749.660614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.660614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.356972 (E_RNA) where: Base-Base interactions energy: -553.224 where: short stacking energy: -200.241 Base-Backbone interact. energy: 5.029 local terms energy: -205.161448 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -665.261389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.261389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.713067 (E_RNA) where: Base-Base interactions energy: -490.699 where: short stacking energy: -177.633 Base-Backbone interact. energy: 2.657 local terms energy: -181.670771 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 4.452 (S_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: 457 Temperature: 1.221429 Total energy: -629.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799347 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.394 local terms energy: -181.066382 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 9.512 (S_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: 457 Temperature: 1.285714 Total energy: -569.259164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195273 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -135.460 Base-Backbone interact. energy: 1.313 local terms energy: -181.040277 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 6.936 (S_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: 457 Temperature: 1.350000 Total energy: -494.937119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.937119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.011696 (E_RNA) where: Base-Base interactions energy: -352.069 where: short stacking energy: -133.795 Base-Backbone interact. energy: 2.318 local terms energy: -158.260734 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 13.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -871.755949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.755949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.192416 (E_RNA) where: Base-Base interactions energy: -631.349 where: short stacking energy: -234.347 Base-Backbone interact. energy: -0.966 local terms energy: -239.877862 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: 0.436 (S_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: 458 Temperature: 0.964286 Total energy: -797.793942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.745845 (E_RNA) where: Base-Base interactions energy: -569.801 where: short stacking energy: -200.974 Base-Backbone interact. energy: -1.847 local terms energy: -227.097523 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -807.965358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.965358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.974247 (E_RNA) where: Base-Base interactions energy: -584.985 where: short stacking energy: -218.377 Base-Backbone interact. energy: -0.173 local terms energy: -223.816026 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -742.815190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.815190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.255832 (E_RNA) where: Base-Base interactions energy: -544.277 where: short stacking energy: -194.695 Base-Backbone interact. energy: -2.736 local terms energy: -199.242695 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 3.441 (S_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: 458 Temperature: 1.157143 Total energy: -666.544243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.544243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.263449 (E_RNA) where: Base-Base interactions energy: -495.820 where: short stacking energy: -194.171 Base-Backbone interact. energy: -1.263 local terms energy: -185.180531 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 15.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -679.166184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.166184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.985166 (E_RNA) where: Base-Base interactions energy: -479.026 where: short stacking energy: -187.734 Base-Backbone interact. energy: -1.336 local terms energy: -200.622407 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -597.470165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802086 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -156.005 Base-Backbone interact. energy: -2.357 local terms energy: -170.317926 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -558.795143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634745 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.153 local terms energy: -180.304153 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 10.840 (S_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: 459 Temperature: 0.900000 Total energy: -861.289419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.289419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.161722 (E_RNA) where: Base-Base interactions energy: -612.426 where: short stacking energy: -234.698 Base-Backbone interact. energy: -1.793 local terms energy: -247.942694 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.872 (S_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: 459 Temperature: 0.964286 Total energy: -839.321894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.321894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.597672 (E_RNA) where: Base-Base interactions energy: -603.129 where: short stacking energy: -208.692 Base-Backbone interact. energy: -2.107 local terms energy: -235.362046 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -798.059795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.059795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.169533 (E_RNA) where: Base-Base interactions energy: -576.164 where: short stacking energy: -199.280 Base-Backbone interact. energy: -3.512 local terms energy: -220.493624 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -691.040015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.040015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.203624 (E_RNA) where: Base-Base interactions energy: -489.055 where: short stacking energy: -198.390 Base-Backbone interact. energy: 1.427 local terms energy: -216.575506 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 13.164 (S_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: 459 Temperature: 1.157143 Total energy: -701.638889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.638889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.873116 (E_RNA) where: Base-Base interactions energy: -507.650 where: short stacking energy: -184.958 Base-Backbone interact. energy: -1.407 local terms energy: -195.816535 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -682.491761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.491761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.653047 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -182.032 Base-Backbone interact. energy: -1.127 local terms energy: -193.176704 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 1.161 (S_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: 459 Temperature: 1.285714 Total energy: -600.132165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068407 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.462 local terms energy: -189.572711 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 5.936 (S_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: 1.350000 Total energy: -569.145561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723375 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -166.221 Base-Backbone interact. energy: -1.088 local terms energy: -168.651578 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 13.578 (S_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: 460 Temperature: 0.900000 Total energy: -852.194135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.194135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.497553 (E_RNA) where: Base-Base interactions energy: -622.243 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.879 local terms energy: -229.376133 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.303 (S_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: 460 Temperature: 0.964286 Total energy: -832.971466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.971466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.479453 (E_RNA) where: Base-Base interactions energy: -611.781 where: short stacking energy: -219.241 Base-Backbone interact. energy: -0.293 local terms energy: -221.405370 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -801.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.908663 (E_RNA) where: Base-Base interactions energy: -571.694 where: short stacking energy: -203.128 Base-Backbone interact. energy: -2.098 local terms energy: -229.117182 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 1.208 (S_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: 460 Temperature: 1.092857 Total energy: -701.977494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.223148 (E_RNA) where: Base-Base interactions energy: -507.729 where: short stacking energy: -198.118 Base-Backbone interact. energy: -0.632 local terms energy: -203.862737 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 10.246 (S_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: 460 Temperature: 1.157143 Total energy: -697.334832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.334832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.801122 (E_RNA) where: Base-Base interactions energy: -518.659 where: short stacking energy: -192.391 Base-Backbone interact. energy: 0.481 local terms energy: -182.623597 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -652.158414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.158414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.832628 (E_RNA) where: Base-Base interactions energy: -469.538 where: short stacking energy: -171.754 Base-Backbone interact. energy: 0.626 local terms energy: -183.921011 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.674 (S_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: 1.285714 Total energy: -601.658731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870579 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -142.790 Base-Backbone interact. energy: -3.092 local terms energy: -184.283645 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -603.505555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.872776 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -159.318 Base-Backbone interact. energy: -3.147 local terms energy: -172.675402 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -849.699158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.699158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.406726 (E_RNA) where: Base-Base interactions energy: -612.656 where: short stacking energy: -224.888 Base-Backbone interact. energy: -0.863 local terms energy: -236.887523 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.708 (S_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: 461 Temperature: 0.964286 Total energy: -824.992993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.992993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.929608 (E_RNA) where: Base-Base interactions energy: -581.516 where: short stacking energy: -226.724 Base-Backbone interact. energy: -2.874 local terms energy: -241.540156 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -798.141327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.141327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.563032 (E_RNA) where: Base-Base interactions energy: -575.251 where: short stacking energy: -199.643 Base-Backbone interact. energy: 2.857 local terms energy: -227.168972 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -731.447728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.447728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.332408 (E_RNA) where: Base-Base interactions energy: -525.346 where: short stacking energy: -184.421 Base-Backbone interact. energy: 4.597 local terms energy: -215.584039 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 4.885 (S_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: 461 Temperature: 1.157143 Total energy: -669.229737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.229737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.785783 (E_RNA) where: Base-Base interactions energy: -481.667 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.918 local terms energy: -196.200782 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -658.327791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.327791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.392956 (E_RNA) where: Base-Base interactions energy: -464.786 where: short stacking energy: -170.433 Base-Backbone interact. energy: 1.516 local terms energy: -196.123501 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -584.966612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040717 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -133.976 Base-Backbone interact. energy: -1.406 local terms energy: -177.193375 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -608.107335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465954 (E_RNA) where: Base-Base interactions energy: -446.676 where: short stacking energy: -148.480 Base-Backbone interact. energy: 2.144 local terms energy: -166.933784 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -837.697409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.697409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.791472 (E_RNA) where: Base-Base interactions energy: -607.171 where: short stacking energy: -211.424 Base-Backbone interact. energy: -1.600 local terms energy: -230.020306 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 1.094 (S_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: 462 Temperature: 0.964286 Total energy: -813.777107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.777107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.551644 (E_RNA) where: Base-Base interactions energy: -584.114 where: short stacking energy: -213.597 Base-Backbone interact. energy: -0.573 local terms energy: -229.863994 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -763.325906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.107860 (E_RNA) where: Base-Base interactions energy: -550.229 where: short stacking energy: -210.327 Base-Backbone interact. energy: 0.059 local terms energy: -216.938328 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -805.614115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.614115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.278466 (E_RNA) where: Base-Base interactions energy: -575.185 where: short stacking energy: -210.134 Base-Backbone interact. energy: 0.561 local terms energy: -231.654835 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -685.341737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.341737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.894343 (E_RNA) where: Base-Base interactions energy: -499.359 where: short stacking energy: -200.615 Base-Backbone interact. energy: 3.100 local terms energy: -199.635631 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -645.701428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.701428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050617 (E_RNA) where: Base-Base interactions energy: -464.134 where: short stacking energy: -172.213 Base-Backbone interact. energy: 3.018 local terms energy: -185.934104 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.349 (S_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: 462 Temperature: 1.285714 Total energy: -591.992323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828152 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -164.951 Base-Backbone interact. energy: -1.713 local terms energy: -166.784678 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 9.836 (S_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: 462 Temperature: 1.350000 Total energy: -537.219105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886074 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.901 local terms energy: -171.004492 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -853.386366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.386366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.312389 (E_RNA) where: Base-Base interactions energy: -597.868 where: short stacking energy: -213.548 Base-Backbone interact. energy: -2.415 local terms energy: -254.029528 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.926 (S_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: 463 Temperature: 0.964286 Total energy: -826.520590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.520590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.431449 (E_RNA) where: Base-Base interactions energy: -596.218 where: short stacking energy: -212.714 Base-Backbone interact. energy: -1.355 local terms energy: -229.858459 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -749.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.143972 (E_RNA) where: Base-Base interactions energy: -533.028 where: short stacking energy: -203.003 Base-Backbone interact. energy: -2.319 local terms energy: -215.796483 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -794.163478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.163478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.135886 (E_RNA) where: Base-Base interactions energy: -572.324 where: short stacking energy: -208.935 Base-Backbone interact. energy: -0.717 local terms energy: -222.095061 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 0.972 (S_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: 463 Temperature: 1.157143 Total energy: -684.735131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.735131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.824756 (E_RNA) where: Base-Base interactions energy: -508.821 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.173 local terms energy: -185.830341 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -654.019991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.019991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.995002 (E_RNA) where: Base-Base interactions energy: -464.408 where: short stacking energy: -169.427 Base-Backbone interact. energy: -1.107 local terms energy: -189.479309 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.975 (S_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: 463 Temperature: 1.285714 Total energy: -566.377656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394724 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -150.930 Base-Backbone interact. energy: 2.509 local terms energy: -171.830531 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 7.017 (S_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: 463 Temperature: 1.350000 Total energy: -554.335620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363848 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -133.514 Base-Backbone interact. energy: -1.809 local terms energy: -163.896099 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -867.613073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.613073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.181022 (E_RNA) where: Base-Base interactions energy: -622.440 where: short stacking energy: -228.892 Base-Backbone interact. energy: -0.890 local terms energy: -244.850504 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.568 (S_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: 464 Temperature: 0.964286 Total energy: -836.088091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.088091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.561945 (E_RNA) where: Base-Base interactions energy: -596.969 where: short stacking energy: -226.512 Base-Backbone interact. energy: -0.913 local terms energy: -238.680024 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -811.503026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.503026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.701886 (E_RNA) where: Base-Base interactions energy: -585.676 where: short stacking energy: -204.514 Base-Backbone interact. energy: 0.527 local terms energy: -227.552436 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -728.799115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.799115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.457781 (E_RNA) where: Base-Base interactions energy: -536.897 where: short stacking energy: -216.807 Base-Backbone interact. energy: 1.023 local terms energy: -195.583522 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 2.659 (S_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: 464 Temperature: 1.157143 Total energy: -680.029485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.029485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.514486 (E_RNA) where: Base-Base interactions energy: -488.703 where: short stacking energy: -179.907 Base-Backbone interact. energy: 1.979 local terms energy: -200.790013 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -681.243773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.243773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.340722 (E_RNA) where: Base-Base interactions energy: -504.559 where: short stacking energy: -171.072 Base-Backbone interact. energy: -1.140 local terms energy: -176.641125 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -569.572322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514864 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -147.899 Base-Backbone interact. energy: -2.661 local terms energy: -177.365237 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -563.260421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.260421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983212 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.268 local terms energy: -169.779651 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -851.927253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.927253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.464289 (E_RNA) where: Base-Base interactions energy: -603.788 where: short stacking energy: -215.696 Base-Backbone interact. energy: -1.552 local terms energy: -247.125015 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.537 (S_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: 465 Temperature: 0.964286 Total energy: -830.063322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.063322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.141647 (E_RNA) where: Base-Base interactions energy: -600.185 where: short stacking energy: -206.404 Base-Backbone interact. energy: 1.871 local terms energy: -232.828093 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -806.948818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.948818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.597815 (E_RNA) where: Base-Base interactions energy: -577.242 where: short stacking energy: -208.625 Base-Backbone interact. energy: -1.038 local terms energy: -230.317586 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 1.649 (S_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: 465 Temperature: 1.092857 Total energy: -706.462107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.462107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.925026 (E_RNA) where: Base-Base interactions energy: -503.270 where: short stacking energy: -185.746 Base-Backbone interact. energy: 2.690 local terms energy: -207.344867 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 1.463 (S_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: 465 Temperature: 1.157143 Total energy: -669.409047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.409047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.357291 (E_RNA) where: Base-Base interactions energy: -486.570 where: short stacking energy: -189.377 Base-Backbone interact. energy: -2.356 local terms energy: -194.431024 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -678.705631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.705631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.995654 (E_RNA) where: Base-Base interactions energy: -484.793 where: short stacking energy: -179.591 Base-Backbone interact. energy: -0.473 local terms energy: -194.729666 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 1.290 (S_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: 465 Temperature: 1.285714 Total energy: -565.563540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652306 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.142 local terms energy: -183.128485 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -531.604248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.019073 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.749 local terms energy: -164.082583 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 8.415 (S_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: 466 Temperature: 0.900000 Total energy: -845.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.140457 (E_RNA) where: Base-Base interactions energy: -601.619 where: short stacking energy: -229.507 Base-Backbone interact. energy: -3.760 local terms energy: -240.761182 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.434 (S_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: 466 Temperature: 0.964286 Total energy: -814.346283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.346283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.953111 (E_RNA) where: Base-Base interactions energy: -572.875 where: short stacking energy: -207.337 Base-Backbone interact. energy: -2.582 local terms energy: -239.496416 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.607 (S_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: 466 Temperature: 1.028571 Total energy: -810.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.844861 (E_RNA) where: Base-Base interactions energy: -587.019 where: short stacking energy: -209.207 Base-Backbone interact. energy: -2.141 local terms energy: -222.684880 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 1.513 (S_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: 466 Temperature: 1.092857 Total energy: -741.501344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.501344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.728053 (E_RNA) where: Base-Base interactions energy: -537.478 where: short stacking energy: -198.199 Base-Backbone interact. energy: -0.237 local terms energy: -206.013551 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 2.227 (S_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: 466 Temperature: 1.157143 Total energy: -689.916982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.916982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.520154 (E_RNA) where: Base-Base interactions energy: -502.166 where: short stacking energy: -182.963 Base-Backbone interact. energy: 1.458 local terms energy: -197.812406 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -696.230106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.230106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.150684 (E_RNA) where: Base-Base interactions energy: -489.516 where: short stacking energy: -170.533 Base-Backbone interact. energy: -2.414 local terms energy: -206.220290 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 1.921 (S_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: 466 Temperature: 1.285714 Total energy: -532.792564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.792564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165666 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -138.988 Base-Backbone interact. energy: 0.287 local terms energy: -160.387815 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 9.373 (S_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: 466 Temperature: 1.350000 Total energy: -537.134491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.134491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269494 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -124.334 Base-Backbone interact. energy: -1.179 local terms energy: -163.521504 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -849.442017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.442017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.197993 (E_RNA) where: Base-Base interactions energy: -606.614 where: short stacking energy: -223.963 Base-Backbone interact. energy: -2.347 local terms energy: -241.236712 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.756 (S_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: 467 Temperature: 0.964286 Total energy: -823.416475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.416475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.034989 (E_RNA) where: Base-Base interactions energy: -581.407 where: short stacking energy: -207.228 Base-Backbone interact. energy: -1.748 local terms energy: -240.879843 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -813.226701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.226701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.066115 (E_RNA) where: Base-Base interactions energy: -587.583 where: short stacking energy: -224.805 Base-Backbone interact. energy: -1.670 local terms energy: -224.813015 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 0.839 (S_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: 467 Temperature: 1.092857 Total energy: -709.737288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.737288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.899225 (E_RNA) where: Base-Base interactions energy: -516.740 where: short stacking energy: -202.926 Base-Backbone interact. energy: -0.190 local terms energy: -204.969139 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 12.162 (S_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: 467 Temperature: 1.157143 Total energy: -717.214631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.214631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.028832 (E_RNA) where: Base-Base interactions energy: -512.077 where: short stacking energy: -196.046 Base-Backbone interact. energy: 0.643 local terms energy: -211.595034 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -703.179050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.179050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.952074 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -182.788 Base-Backbone interact. energy: -1.346 local terms energy: -193.712900 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -544.432469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.000082 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -132.588 Base-Backbone interact. energy: -2.822 local terms energy: -174.726288 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 16.568 (S_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: 467 Temperature: 1.350000 Total energy: -525.782194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277147 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.258 local terms energy: -168.625368 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 12.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -861.703040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.703040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.294273 (E_RNA) where: Base-Base interactions energy: -634.695 where: short stacking energy: -219.762 Base-Backbone interact. energy: 0.092 local terms energy: -227.691011 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -811.457808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.457808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.698702 (E_RNA) where: Base-Base interactions energy: -575.402 where: short stacking energy: -215.504 Base-Backbone interact. energy: -0.388 local terms energy: -235.909403 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -800.509800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.509800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.571068 (E_RNA) where: Base-Base interactions energy: -574.904 where: short stacking energy: -217.283 Base-Backbone interact. energy: 2.625 local terms energy: -229.292270 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -708.213607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.027052 (E_RNA) where: Base-Base interactions energy: -524.821 where: short stacking energy: -205.196 Base-Backbone interact. energy: -1.533 local terms energy: -190.672970 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -749.037683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.037683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.691022 (E_RNA) where: Base-Base interactions energy: -538.292 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.261 local terms energy: -211.138058 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.653 (S_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: 468 Temperature: 1.221429 Total energy: -701.577723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.319592 (E_RNA) where: Base-Base interactions energy: -520.187 where: short stacking energy: -197.207 Base-Backbone interact. energy: 1.907 local terms energy: -189.039559 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 5.742 (S_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: 468 Temperature: 1.285714 Total energy: -541.008446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721718 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -140.007 Base-Backbone interact. energy: -1.360 local terms energy: -158.960544 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -544.189579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744738 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.496 local terms energy: -163.167677 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -858.162425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.162425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.359947 (E_RNA) where: Base-Base interactions energy: -620.309 where: short stacking energy: -232.709 Base-Backbone interact. energy: 2.022 local terms energy: -240.073459 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -811.133388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.133388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.596319 (E_RNA) where: Base-Base interactions energy: -585.966 where: short stacking energy: -224.728 Base-Backbone interact. energy: 1.842 local terms energy: -228.472289 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -783.824021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.824021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.891648 (E_RNA) where: Base-Base interactions energy: -559.148 where: short stacking energy: -204.553 Base-Backbone interact. energy: -1.032 local terms energy: -224.711719 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -714.449222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.449222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.333213 (E_RNA) where: Base-Base interactions energy: -503.172 where: short stacking energy: -185.946 Base-Backbone interact. energy: -0.392 local terms energy: -223.769422 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -707.562424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.562424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.314344 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -183.985 Base-Backbone interact. energy: -0.242 local terms energy: -203.165385 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -693.694594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.617032 (E_RNA) where: Base-Base interactions energy: -504.597 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.911 local terms energy: -195.109411 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 6.922 (S_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: 469 Temperature: 1.285714 Total energy: -561.295771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.295771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152365 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -147.264 Base-Backbone interact. energy: -1.231 local terms energy: -170.765236 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -523.363968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.645029 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.241 local terms energy: -142.525496 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -875.691254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.691254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.775670 (E_RNA) where: Base-Base interactions energy: -631.167 where: short stacking energy: -226.027 Base-Backbone interact. energy: -0.738 local terms energy: -243.870168 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -815.945122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.655991 (E_RNA) where: Base-Base interactions energy: -565.758 where: short stacking energy: -213.765 Base-Backbone interact. energy: -1.865 local terms energy: -249.032784 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -786.230961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.230961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.824905 (E_RNA) where: Base-Base interactions energy: -544.836 where: short stacking energy: -188.475 Base-Backbone interact. energy: -1.341 local terms energy: -240.647532 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.594 (S_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: 1.092857 Total energy: -729.374346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.374346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.448245 (E_RNA) where: Base-Base interactions energy: -526.343 where: short stacking energy: -198.505 Base-Backbone interact. energy: -1.096 local terms energy: -211.009096 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -721.182253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.182253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.578745 (E_RNA) where: Base-Base interactions energy: -520.133 where: short stacking energy: -203.191 Base-Backbone interact. energy: 5.489 local terms energy: -207.934909 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 1.396 (S_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: 470 Temperature: 1.221429 Total energy: -677.198604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.198604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.554210 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -183.398 Base-Backbone interact. energy: 4.560 local terms energy: -177.783226 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 5.356 (S_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: 1.285714 Total energy: -544.222382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.222382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086658 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.401 local terms energy: -161.368119 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -529.990025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574440 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -139.626 Base-Backbone interact. energy: -1.524 local terms energy: -150.486975 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -862.985592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.985592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.599863 (E_RNA) where: Base-Base interactions energy: -607.750 where: short stacking energy: -226.088 Base-Backbone interact. energy: -0.234 local terms energy: -255.615995 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.614 (S_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: 471 Temperature: 0.964286 Total energy: -819.499214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.499214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.086206 (E_RNA) where: Base-Base interactions energy: -574.776 where: short stacking energy: -215.610 Base-Backbone interact. energy: -2.257 local terms energy: -243.053376 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -784.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.647174 (E_RNA) where: Base-Base interactions energy: -556.881 where: short stacking energy: -198.026 Base-Backbone interact. energy: -1.507 local terms energy: -226.259704 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -737.650517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.650517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.113108 (E_RNA) where: Base-Base interactions energy: -536.108 where: short stacking energy: -196.009 Base-Backbone interact. energy: -0.818 local terms energy: -201.187173 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -695.348298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.348298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.551105 (E_RNA) where: Base-Base interactions energy: -509.759 where: short stacking energy: -183.720 Base-Backbone interact. energy: 4.054 local terms energy: -200.845598 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 11.203 (S_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: 471 Temperature: 1.221429 Total energy: -683.934731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.934731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.816456 (E_RNA) where: Base-Base interactions energy: -490.880 where: short stacking energy: -189.011 Base-Backbone interact. energy: -1.984 local terms energy: -197.952207 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 6.882 (S_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: 471 Temperature: 1.285714 Total energy: -571.935346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891349 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -156.505 Base-Backbone interact. energy: 1.170 local terms energy: -168.094635 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -539.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324767 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -119.395 Base-Backbone interact. energy: -2.288 local terms energy: -183.461275 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 12.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -838.328421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.328421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.550796 (E_RNA) where: Base-Base interactions energy: -615.880 where: short stacking energy: -229.488 Base-Backbone interact. energy: -1.500 local terms energy: -222.170740 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -795.354843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.354843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.918278 (E_RNA) where: Base-Base interactions energy: -546.552 where: short stacking energy: -221.998 Base-Backbone interact. energy: -2.133 local terms energy: -248.233511 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -769.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326285 (E_RNA) where: Base-Base interactions energy: -544.456 where: short stacking energy: -207.110 Base-Backbone interact. energy: -0.397 local terms energy: -225.473452 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -745.358751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.358751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.129513 (E_RNA) where: Base-Base interactions energy: -538.135 where: short stacking energy: -187.518 Base-Backbone interact. energy: 0.246 local terms energy: -208.240113 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -709.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.698415 (E_RNA) where: Base-Base interactions energy: -528.077 where: short stacking energy: -199.414 Base-Backbone interact. energy: -0.304 local terms energy: -191.317158 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -682.426952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.426952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.288283 (E_RNA) where: Base-Base interactions energy: -505.680 where: short stacking energy: -182.941 Base-Backbone interact. energy: -1.717 local terms energy: -179.891057 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 4.861 (S_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: 472 Temperature: 1.285714 Total energy: -591.103357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628377 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -147.479 Base-Backbone interact. energy: 1.142 local terms energy: -182.279969 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -571.291115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.857108 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -159.641 Base-Backbone interact. energy: -1.698 local terms energy: -155.850940 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -836.914577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.914577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.312573 (E_RNA) where: Base-Base interactions energy: -599.055 where: short stacking energy: -224.773 Base-Backbone interact. energy: -1.645 local terms energy: -236.612423 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -827.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.985744 (E_RNA) where: Base-Base interactions energy: -570.311 where: short stacking energy: -219.625 Base-Backbone interact. energy: -1.764 local terms energy: -255.910665 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -797.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.478908 (E_RNA) where: Base-Base interactions energy: -554.495 where: short stacking energy: -211.594 Base-Backbone interact. energy: 0.592 local terms energy: -244.575737 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -742.159551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.159551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.710772 (E_RNA) where: Base-Base interactions energy: -528.662 where: short stacking energy: -194.614 Base-Backbone interact. energy: -1.315 local terms energy: -212.733470 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.551 (S_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: 473 Temperature: 1.157143 Total energy: -703.827812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.827812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.884693 (E_RNA) where: Base-Base interactions energy: -510.793 where: short stacking energy: -207.452 Base-Backbone interact. energy: -0.833 local terms energy: -204.258350 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -671.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.692844 (E_RNA) where: Base-Base interactions energy: -490.649 where: short stacking energy: -174.481 Base-Backbone interact. energy: 0.370 local terms energy: -185.414327 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 3.950 (S_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: 1.285714 Total energy: -597.298988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.298988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168356 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -143.820 Base-Backbone interact. energy: -2.072 local terms energy: -170.610103 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -535.223540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837149 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.946 local terms energy: -141.684625 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 15.614 (S_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: 474 Temperature: 0.900000 Total energy: -831.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.605267 (E_RNA) where: Base-Base interactions energy: -593.371 where: short stacking energy: -213.137 Base-Backbone interact. energy: -0.379 local terms energy: -237.855290 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -816.914111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.914111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.649131 (E_RNA) where: Base-Base interactions energy: -594.408 where: short stacking energy: -221.746 Base-Backbone interact. energy: -1.448 local terms energy: -221.792902 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -787.827715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.827715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.708584 (E_RNA) where: Base-Base interactions energy: -570.189 where: short stacking energy: -214.123 Base-Backbone interact. energy: 0.146 local terms energy: -218.665541 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -741.936897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.936897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.983635 (E_RNA) where: Base-Base interactions energy: -528.571 where: short stacking energy: -198.661 Base-Backbone interact. energy: 0.298 local terms energy: -214.710699 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 1.047 (S_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: 474 Temperature: 1.157143 Total energy: -716.329654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.329654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.028866 (E_RNA) where: Base-Base interactions energy: -512.777 where: short stacking energy: -197.520 Base-Backbone interact. energy: -0.732 local terms energy: -215.519439 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 12.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -693.079722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.079722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.861757 (E_RNA) where: Base-Base interactions energy: -511.967 where: short stacking energy: -176.380 Base-Backbone interact. energy: 0.281 local terms energy: -186.175741 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -565.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098081 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -161.999 Base-Backbone interact. energy: -2.473 local terms energy: -192.687622 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 26.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -566.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818955 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.888 local terms energy: -164.919757 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -846.213185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.213185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.770396 (E_RNA) where: Base-Base interactions energy: -607.993 where: short stacking energy: -219.777 Base-Backbone interact. energy: -1.818 local terms energy: -236.958826 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.557 (S_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: 475 Temperature: 0.964286 Total energy: -824.909058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.909058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.337663 (E_RNA) where: Base-Base interactions energy: -586.084 where: short stacking energy: -235.260 Base-Backbone interact. energy: -0.804 local terms energy: -238.449429 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -821.164903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.164903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.317857 (E_RNA) where: Base-Base interactions energy: -583.555 where: short stacking energy: -215.160 Base-Backbone interact. energy: 1.210 local terms energy: -239.972349 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -716.086080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.086080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598260 (E_RNA) where: Base-Base interactions energy: -521.083 where: short stacking energy: -192.518 Base-Backbone interact. energy: -1.336 local terms energy: -205.180173 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -746.498948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.498948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.802764 (E_RNA) where: Base-Base interactions energy: -542.568 where: short stacking energy: -197.185 Base-Backbone interact. energy: -1.603 local terms energy: -204.631592 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -694.886779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.886779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.504062 (E_RNA) where: Base-Base interactions energy: -505.255 where: short stacking energy: -181.396 Base-Backbone interact. energy: -2.349 local terms energy: -189.900087 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 2.617 (S_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: 475 Temperature: 1.285714 Total energy: -550.870208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628815 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -148.488 Base-Backbone interact. energy: -1.404 local terms energy: -161.678582 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -528.457644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.457644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983876 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.163 local terms energy: -164.394931 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 8.526 (S_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: 476 Temperature: 0.900000 Total energy: -829.437173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.437173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.140696 (E_RNA) where: Base-Base interactions energy: -589.085 where: short stacking energy: -227.374 Base-Backbone interact. energy: -1.752 local terms energy: -239.303903 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 0.704 (S_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: 476 Temperature: 0.964286 Total energy: -829.320876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.320876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.503136 (E_RNA) where: Base-Base interactions energy: -600.274 where: short stacking energy: -215.490 Base-Backbone interact. energy: -1.402 local terms energy: -227.827232 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -827.780762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.780762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.106645 (E_RNA) where: Base-Base interactions energy: -585.018 where: short stacking energy: -220.335 Base-Backbone interact. energy: -2.037 local terms energy: -242.051425 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: 1.326 (S_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: 476 Temperature: 1.092857 Total energy: -709.983231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.983231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.105998 (E_RNA) where: Base-Base interactions energy: -500.319 where: short stacking energy: -173.636 Base-Backbone interact. energy: -1.082 local terms energy: -221.704845 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -735.491024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.491024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.347244 (E_RNA) where: Base-Base interactions energy: -533.105 where: short stacking energy: -188.190 Base-Backbone interact. energy: -0.104 local terms energy: -203.138288 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -705.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.078456 (E_RNA) where: Base-Base interactions energy: -505.655 where: short stacking energy: -179.300 Base-Backbone interact. energy: 0.301 local terms energy: -203.723807 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -566.228643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435656 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -143.096 Base-Backbone interact. energy: -1.296 local terms energy: -181.916450 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 12.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -567.476835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.476835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868946 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.480 local terms energy: -185.359344 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 19.392 (S_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: 477 Temperature: 0.900000 Total energy: -838.038264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.015940 (E_RNA) where: Base-Base interactions energy: -592.042 where: short stacking energy: -223.583 Base-Backbone interact. energy: -0.874 local terms energy: -246.099865 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 0.978 (S_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: 477 Temperature: 0.964286 Total energy: -860.518173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.518173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.426512 (E_RNA) where: Base-Base interactions energy: -632.410 where: short stacking energy: -238.710 Base-Backbone interact. energy: 0.313 local terms energy: -229.328787 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -806.769281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.769281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.424871 (E_RNA) where: Base-Base interactions energy: -579.718 where: short stacking energy: -217.830 Base-Backbone interact. energy: -1.683 local terms energy: -226.024556 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -762.054477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.054477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.136892 (E_RNA) where: Base-Base interactions energy: -541.504 where: short stacking energy: -203.576 Base-Backbone interact. energy: 0.210 local terms energy: -221.843117 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -699.561047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.561047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.908409 (E_RNA) where: Base-Base interactions energy: -513.112 where: short stacking energy: -192.240 Base-Backbone interact. energy: -0.840 local terms energy: -198.956515 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 13.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -666.533173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.533173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.531068 (E_RNA) where: Base-Base interactions energy: -495.254 where: short stacking energy: -177.566 Base-Backbone interact. energy: -1.924 local terms energy: -172.353135 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -579.971850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847341 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.606 local terms energy: -187.869422 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -590.390092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155519 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -150.152 Base-Backbone interact. energy: 0.392 local terms energy: -166.933715 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -851.084295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.084295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.524959 (E_RNA) where: Base-Base interactions energy: -611.253 where: short stacking energy: -234.141 Base-Backbone interact. energy: -1.430 local terms energy: -238.842076 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -825.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.537040 (E_RNA) where: Base-Base interactions energy: -583.567 where: short stacking energy: -222.862 Base-Backbone interact. energy: 0.382 local terms energy: -243.352138 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -797.175141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.175141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.594358 (E_RNA) where: Base-Base interactions energy: -577.245 where: short stacking energy: -203.916 Base-Backbone interact. energy: 1.322 local terms energy: -221.670556 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -779.269297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.269297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.172111 (E_RNA) where: Base-Base interactions energy: -582.289 where: short stacking energy: -209.325 Base-Backbone interact. energy: -1.056 local terms energy: -196.827258 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -704.016278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.016278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.876814 (E_RNA) where: Base-Base interactions energy: -501.752 where: short stacking energy: -178.511 Base-Backbone interact. energy: -0.681 local terms energy: -214.443805 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 12.861 (S_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: 478 Temperature: 1.221429 Total energy: -633.755291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.755291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.687457 (E_RNA) where: Base-Base interactions energy: -468.232 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.720 local terms energy: -168.734953 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -589.236738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486838 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.447 local terms energy: -176.034969 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -577.648939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463935 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -166.845 Base-Backbone interact. energy: -1.258 local terms energy: -168.024549 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 11.815 (S_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: 479 Temperature: 0.900000 Total energy: -860.538533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.538533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.945352 (E_RNA) where: Base-Base interactions energy: -612.933 where: short stacking energy: -241.968 Base-Backbone interact. energy: 0.272 local terms energy: -248.284202 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -62.425 Dist. restrs. and SS energy: 0.407 (S_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: 479 Temperature: 0.964286 Total energy: -821.092057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.092057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.335273 (E_RNA) where: Base-Base interactions energy: -576.590 where: short stacking energy: -201.784 Base-Backbone interact. energy: 1.006 local terms energy: -246.751021 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -824.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.046820 (E_RNA) where: Base-Base interactions energy: -591.744 where: short stacking energy: -219.714 Base-Backbone interact. energy: -3.456 local terms energy: -229.846587 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -787.363420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.363420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.505453 (E_RNA) where: Base-Base interactions energy: -571.997 where: short stacking energy: -204.691 Base-Backbone interact. energy: -1.547 local terms energy: -215.961844 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -709.198197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.198197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.231677 (E_RNA) where: Base-Base interactions energy: -493.787 where: short stacking energy: -179.544 Base-Backbone interact. energy: 1.303 local terms energy: -224.747490 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -653.490189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.490189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.648144 (E_RNA) where: Base-Base interactions energy: -466.353 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.803 local terms energy: -191.492882 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -576.644248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.644248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723236 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -151.367 Base-Backbone interact. energy: 2.356 local terms energy: -185.184105 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 13.079 (S_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: 479 Temperature: 1.350000 Total energy: -582.890459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119768 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -176.279 Base-Backbone interact. energy: -0.465 local terms energy: -180.430761 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 17.229 (S_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: 480 Temperature: 0.900000 Total energy: -833.215235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.215235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.572437 (E_RNA) where: Base-Base interactions energy: -602.630 where: short stacking energy: -223.792 Base-Backbone interact. energy: 0.780 local terms energy: -231.723382 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -834.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.965339 (E_RNA) where: Base-Base interactions energy: -593.066 where: short stacking energy: -227.340 Base-Backbone interact. energy: -0.018 local terms energy: -241.881137 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -789.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.693425 (E_RNA) where: Base-Base interactions energy: -551.153 where: short stacking energy: -201.559 Base-Backbone interact. energy: -2.203 local terms energy: -237.337475 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -766.446318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.446318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.103134 (E_RNA) where: Base-Base interactions energy: -541.308 where: short stacking energy: -187.358 Base-Backbone interact. energy: -1.278 local terms energy: -224.516902 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -690.328131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.328131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.149705 (E_RNA) where: Base-Base interactions energy: -494.282 where: short stacking energy: -178.780 Base-Backbone interact. energy: -0.050 local terms energy: -206.817835 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 10.822 (S_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: 480 Temperature: 1.221429 Total energy: -644.383403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.383403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.928258 (E_RNA) where: Base-Base interactions energy: -468.776 where: short stacking energy: -164.167 Base-Backbone interact. energy: 2.058 local terms energy: -180.210353 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 2.545 (S_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: 480 Temperature: 1.285714 Total energy: -597.526500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904437 (E_RNA) where: Base-Base interactions energy: -451.640 where: short stacking energy: -150.007 Base-Backbone interact. energy: -1.600 local terms energy: -157.663771 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 13.378 (S_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: 480 Temperature: 1.350000 Total energy: -566.135521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145420 (E_RNA) where: Base-Base interactions energy: -416.062 where: short stacking energy: -146.014 Base-Backbone interact. energy: 6.373 local terms energy: -171.456863 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -838.478777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.478777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.509945 (E_RNA) where: Base-Base interactions energy: -598.268 where: short stacking energy: -215.385 Base-Backbone interact. energy: -0.876 local terms energy: -240.365893 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -831.630474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.630474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.186360 (E_RNA) where: Base-Base interactions energy: -601.740 where: short stacking energy: -206.780 Base-Backbone interact. energy: -0.905 local terms energy: -229.542116 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -789.150090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.150090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.930007 (E_RNA) where: Base-Base interactions energy: -560.829 where: short stacking energy: -202.701 Base-Backbone interact. energy: -1.383 local terms energy: -227.718319 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -772.174997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.174997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.549341 (E_RNA) where: Base-Base interactions energy: -569.708 where: short stacking energy: -214.953 Base-Backbone interact. energy: -0.528 local terms energy: -204.313208 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 2.374 (S_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: 481 Temperature: 1.157143 Total energy: -684.132246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.132246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.103275 (E_RNA) where: Base-Base interactions energy: -502.508 where: short stacking energy: -179.317 Base-Backbone interact. energy: -1.432 local terms energy: -193.163673 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 12.971 (S_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: 1.221429 Total energy: -679.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.624962 (E_RNA) where: Base-Base interactions energy: -506.081 where: short stacking energy: -185.656 Base-Backbone interact. energy: 3.190 local terms energy: -178.733802 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 1.908 (S_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: 481 Temperature: 1.285714 Total energy: -591.836948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.350217 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -153.838 Base-Backbone interact. energy: -2.001 local terms energy: -178.007720 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 14.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -568.812510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.812510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762219 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -157.513 Base-Backbone interact. energy: 0.260 local terms energy: -175.366449 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 9.950 (S_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: 482 Temperature: 0.900000 Total energy: -832.742968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.240518 (E_RNA) where: Base-Base interactions energy: -597.025 where: short stacking energy: -221.299 Base-Backbone interact. energy: -2.877 local terms energy: -233.339075 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.498 (S_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: 482 Temperature: 0.964286 Total energy: -809.210246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.210246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.796698 (E_RNA) where: Base-Base interactions energy: -576.418 where: short stacking energy: -203.545 Base-Backbone interact. energy: -0.824 local terms energy: -232.554781 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -796.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.981220 (E_RNA) where: Base-Base interactions energy: -571.020 where: short stacking energy: -212.497 Base-Backbone interact. energy: -0.399 local terms energy: -226.562150 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -774.972815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.972815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.273144 (E_RNA) where: Base-Base interactions energy: -563.777 where: short stacking energy: -202.474 Base-Backbone interact. energy: -1.495 local terms energy: -211.001425 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 1.300 (S_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: 482 Temperature: 1.157143 Total energy: -676.204182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.204182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.208168 (E_RNA) where: Base-Base interactions energy: -498.217 where: short stacking energy: -174.477 Base-Backbone interact. energy: 3.616 local terms energy: -185.608020 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -666.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.929044 (E_RNA) where: Base-Base interactions energy: -482.639 where: short stacking energy: -174.840 Base-Backbone interact. energy: 0.520 local terms energy: -192.810145 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -597.393919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.393919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.043252 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -165.647 Base-Backbone interact. energy: -1.145 local terms energy: -169.948206 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 15.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -561.523066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906066 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -133.724 Base-Backbone interact. energy: 9.243 local terms energy: -177.133865 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 8.383 (S_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: 483 Temperature: 0.900000 Total energy: -849.516309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.516309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.770801 (E_RNA) where: Base-Base interactions energy: -613.393 where: short stacking energy: -228.222 Base-Backbone interact. energy: 1.274 local terms energy: -237.651637 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -806.167027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.167027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.619185 (E_RNA) where: Base-Base interactions energy: -587.086 where: short stacking energy: -214.569 Base-Backbone interact. energy: -1.435 local terms energy: -218.097808 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -804.337924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.337924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.949547 (E_RNA) where: Base-Base interactions energy: -572.840 where: short stacking energy: -192.286 Base-Backbone interact. energy: -0.899 local terms energy: -231.210981 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -779.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.767383 (E_RNA) where: Base-Base interactions energy: -555.921 where: short stacking energy: -199.318 Base-Backbone interact. energy: -1.856 local terms energy: -224.989976 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 3.578 (S_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: 483 Temperature: 1.157143 Total energy: -672.552418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.552418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.431354 (E_RNA) where: Base-Base interactions energy: -501.579 where: short stacking energy: -180.477 Base-Backbone interact. energy: 1.915 local terms energy: -177.767746 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 4.879 (S_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: 483 Temperature: 1.221429 Total energy: -659.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.350083 (E_RNA) where: Base-Base interactions energy: -474.836 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.620 local terms energy: -192.893616 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 8.975 (S_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: 483 Temperature: 1.285714 Total energy: -602.998288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.477003 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -170.061 Base-Backbone interact. energy: -1.723 local terms energy: -182.821422 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 15.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -561.740285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072878 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.573 local terms energy: -169.333921 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -839.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.880222 (E_RNA) where: Base-Base interactions energy: -606.374 where: short stacking energy: -222.276 Base-Backbone interact. energy: -0.642 local terms energy: -232.863779 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -803.924443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.924443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.299685 (E_RNA) where: Base-Base interactions energy: -587.477 where: short stacking energy: -215.416 Base-Backbone interact. energy: -0.854 local terms energy: -216.968725 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -793.570496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.570496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.676525 (E_RNA) where: Base-Base interactions energy: -560.419 where: short stacking energy: -201.166 Base-Backbone interact. energy: -1.107 local terms energy: -233.150638 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -789.009439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.009439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.342411 (E_RNA) where: Base-Base interactions energy: -580.185 where: short stacking energy: -210.702 Base-Backbone interact. energy: 1.414 local terms energy: -210.570713 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -718.939284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.939284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.582101 (E_RNA) where: Base-Base interactions energy: -508.169 where: short stacking energy: -196.633 Base-Backbone interact. energy: 1.387 local terms energy: -219.799343 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 7.643 (S_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: 484 Temperature: 1.221429 Total energy: -616.359581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.359581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.171267 (E_RNA) where: Base-Base interactions energy: -455.950 where: short stacking energy: -154.203 Base-Backbone interact. energy: -2.342 local terms energy: -160.879491 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 2.812 (S_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: 484 Temperature: 1.285714 Total energy: -590.592601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842566 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -158.724 Base-Backbone interact. energy: 1.504 local terms energy: -169.514435 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -555.291201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128560 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -130.258 Base-Backbone interact. energy: -2.523 local terms energy: -162.989825 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -824.156604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.156604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.586644 (E_RNA) where: Base-Base interactions energy: -606.706 where: short stacking energy: -210.158 Base-Backbone interact. energy: -2.248 local terms energy: -215.632940 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.430 (S_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: 485 Temperature: 0.964286 Total energy: -821.355453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.355453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.874142 (E_RNA) where: Base-Base interactions energy: -590.992 where: short stacking energy: -212.529 Base-Backbone interact. energy: 2.311 local terms energy: -233.192577 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.519 (S_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: 485 Temperature: 1.028571 Total energy: -782.641882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.641882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.363884 (E_RNA) where: Base-Base interactions energy: -560.009 where: short stacking energy: -200.981 Base-Backbone interact. energy: -0.071 local terms energy: -223.283783 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -783.664187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.664187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.498456 (E_RNA) where: Base-Base interactions energy: -553.680 where: short stacking energy: -201.411 Base-Backbone interact. energy: 1.453 local terms energy: -232.271315 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.834 (S_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: 485 Temperature: 1.157143 Total energy: -712.655986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.655986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.984282 (E_RNA) where: Base-Base interactions energy: -509.816 where: short stacking energy: -190.591 Base-Backbone interact. energy: -1.053 local terms energy: -209.115110 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -656.368431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.368431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.372948 (E_RNA) where: Base-Base interactions energy: -469.832 where: short stacking energy: -165.742 Base-Backbone interact. energy: 1.198 local terms energy: -190.738798 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -575.810117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.662295 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -136.213 Base-Backbone interact. energy: -1.809 local terms energy: -176.706918 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 8.852 (S_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: 485 Temperature: 1.350000 Total energy: -564.904645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063686 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.330 local terms energy: -179.154199 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -864.382349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.080059 (E_RNA) where: Base-Base interactions energy: -618.198 where: short stacking energy: -220.957 Base-Backbone interact. energy: -1.396 local terms energy: -246.485764 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -808.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.297803 (E_RNA) where: Base-Base interactions energy: -588.423 where: short stacking energy: -217.100 Base-Backbone interact. energy: -1.454 local terms energy: -219.421234 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.449 (S_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: 486 Temperature: 1.028571 Total energy: -794.771236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.771236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.129923 (E_RNA) where: Base-Base interactions energy: -568.676 where: short stacking energy: -208.470 Base-Backbone interact. energy: -1.700 local terms energy: -224.753923 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -783.455653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.455653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.891086 (E_RNA) where: Base-Base interactions energy: -549.103 where: short stacking energy: -196.412 Base-Backbone interact. energy: -2.997 local terms energy: -231.790861 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -738.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.814167 (E_RNA) where: Base-Base interactions energy: -541.692 where: short stacking energy: -202.885 Base-Backbone interact. energy: 0.125 local terms energy: -205.247175 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 7.968 (S_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: 486 Temperature: 1.221429 Total energy: -651.279147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.657333 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -169.998 Base-Backbone interact. energy: -2.257 local terms energy: -177.979071 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 4.378 (S_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: 1.285714 Total energy: -580.482027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620397 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -159.192 Base-Backbone interact. energy: -1.295 local terms energy: -182.170921 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -528.625559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354382 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -146.003 Base-Backbone interact. energy: 0.069 local terms energy: -171.980263 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 22.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -861.208025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.208025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.943075 (E_RNA) where: Base-Base interactions energy: -613.015 where: short stacking energy: -222.804 Base-Backbone interact. energy: -0.385 local terms energy: -248.543488 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 0.735 (S_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: 487 Temperature: 0.964286 Total energy: -806.611412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.611412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.258328 (E_RNA) where: Base-Base interactions energy: -569.815 where: short stacking energy: -220.923 Base-Backbone interact. energy: -0.879 local terms energy: -236.565198 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -790.143553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.143553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.868440 (E_RNA) where: Base-Base interactions energy: -562.520 where: short stacking energy: -209.295 Base-Backbone interact. energy: -1.233 local terms energy: -227.115312 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -781.875771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.875771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.972390 (E_RNA) where: Base-Base interactions energy: -558.016 where: short stacking energy: -205.873 Base-Backbone interact. energy: -1.218 local terms energy: -223.738452 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 1.097 (S_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: 487 Temperature: 1.157143 Total energy: -724.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.609763 (E_RNA) where: Base-Base interactions energy: -515.712 where: short stacking energy: -195.538 Base-Backbone interact. energy: -0.471 local terms energy: -217.426858 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 8.620 (S_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: 487 Temperature: 1.221429 Total energy: -637.971554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.971554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.558914 (E_RNA) where: Base-Base interactions energy: -456.209 where: short stacking energy: -154.172 Base-Backbone interact. energy: -1.437 local terms energy: -182.912433 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.587 (S_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: 1.285714 Total energy: -565.541093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575078 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -147.699 Base-Backbone interact. energy: -2.261 local terms energy: -179.129300 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -514.676105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145308 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -129.862 Base-Backbone interact. energy: -2.499 local terms energy: -156.743917 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 21.469 (S_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: 488 Temperature: 0.900000 Total energy: -845.472097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.472097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.023434 (E_RNA) where: Base-Base interactions energy: -599.595 where: short stacking energy: -212.990 Base-Backbone interact. energy: -1.081 local terms energy: -245.346660 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -819.975661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.975661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.424931 (E_RNA) where: Base-Base interactions energy: -577.534 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.711 local terms energy: -242.179979 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -796.934382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.934382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.474955 (E_RNA) where: Base-Base interactions energy: -577.315 where: short stacking energy: -195.180 Base-Backbone interact. energy: -1.268 local terms energy: -218.891893 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -790.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.425215 (E_RNA) where: Base-Base interactions energy: -553.100 where: short stacking energy: -213.340 Base-Backbone interact. energy: -3.312 local terms energy: -235.013261 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -712.616131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.616131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.907774 (E_RNA) where: Base-Base interactions energy: -515.130 where: short stacking energy: -183.354 Base-Backbone interact. energy: 2.010 local terms energy: -205.787885 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 6.292 (S_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: 488 Temperature: 1.221429 Total energy: -615.961940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.961940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.235035 (E_RNA) where: Base-Base interactions energy: -452.377 where: short stacking energy: -169.406 Base-Backbone interact. energy: -1.376 local terms energy: -165.482005 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -575.948938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427279 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -157.405 Base-Backbone interact. energy: -1.129 local terms energy: -164.480593 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -559.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783329 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -147.866 Base-Backbone interact. energy: -2.076 local terms energy: -170.584545 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 7.338 (S_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: 489 Temperature: 0.900000 Total energy: -851.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.920799 (E_RNA) where: Base-Base interactions energy: -620.244 where: short stacking energy: -227.453 Base-Backbone interact. energy: -1.202 local terms energy: -230.475640 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 0.338 (S_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: 489 Temperature: 0.964286 Total energy: -818.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.005245 (E_RNA) where: Base-Base interactions energy: -578.000 where: short stacking energy: -212.930 Base-Backbone interact. energy: 1.100 local terms energy: -242.106114 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -788.779819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.779819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.748750 (E_RNA) where: Base-Base interactions energy: -584.673 where: short stacking energy: -213.090 Base-Backbone interact. energy: 0.745 local terms energy: -205.819957 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -730.163089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.163089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.807086 (E_RNA) where: Base-Base interactions energy: -528.373 where: short stacking energy: -198.647 Base-Backbone interact. energy: 0.093 local terms energy: -211.527046 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -729.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.936329 (E_RNA) where: Base-Base interactions energy: -531.248 where: short stacking energy: -192.234 Base-Backbone interact. energy: -1.511 local terms energy: -198.177403 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 1.219 (S_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: 1.221429 Total energy: -633.853008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.705059 (E_RNA) where: Base-Base interactions energy: -464.598 where: short stacking energy: -173.930 Base-Backbone interact. energy: 2.181 local terms energy: -174.288444 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 2.852 (S_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: 489 Temperature: 1.285714 Total energy: -553.246039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930021 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -142.423 Base-Backbone interact. energy: 1.776 local terms energy: -181.805362 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -548.317747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121853 (E_RNA) where: Base-Base interactions energy: -383.290 where: short stacking energy: -142.334 Base-Backbone interact. energy: 0.505 local terms energy: -180.337133 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 14.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -864.696734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.696734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.332887 (E_RNA) where: Base-Base interactions energy: -622.845 where: short stacking energy: -226.725 Base-Backbone interact. energy: -1.453 local terms energy: -241.035405 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -815.538313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.538313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.599519 (E_RNA) where: Base-Base interactions energy: -581.492 where: short stacking energy: -212.969 Base-Backbone interact. energy: -3.781 local terms energy: -231.326211 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -786.305941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.851323 (E_RNA) where: Base-Base interactions energy: -566.689 where: short stacking energy: -212.349 Base-Backbone interact. energy: -1.697 local terms energy: -218.464940 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.545 (S_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: 490 Temperature: 1.092857 Total energy: -711.205535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.205535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.264418 (E_RNA) where: Base-Base interactions energy: -534.054 where: short stacking energy: -176.478 Base-Backbone interact. energy: 0.247 local terms energy: -185.457089 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -738.830164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.830164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.328503 (E_RNA) where: Base-Base interactions energy: -534.859 where: short stacking energy: -186.340 Base-Backbone interact. energy: -2.141 local terms energy: -202.328575 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.498 (S_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: 1.221429 Total energy: -658.661703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.661703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.356091 (E_RNA) where: Base-Base interactions energy: -472.940 where: short stacking energy: -161.406 Base-Backbone interact. energy: 3.257 local terms energy: -191.673143 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -573.914410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968437 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -168.122 Base-Backbone interact. energy: 2.543 local terms energy: -170.965222 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 12.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -569.633069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648635 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.121 local terms energy: -162.943561 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -855.183756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.183756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.756047 (E_RNA) where: Base-Base interactions energy: -612.261 where: short stacking energy: -223.911 Base-Backbone interact. energy: -1.883 local terms energy: -241.612245 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.572 (S_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: 491 Temperature: 0.964286 Total energy: -798.355340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.355340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.119051 (E_RNA) where: Base-Base interactions energy: -574.121 where: short stacking energy: -206.120 Base-Backbone interact. energy: 0.558 local terms energy: -225.555810 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -795.169106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.169106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.546265 (E_RNA) where: Base-Base interactions energy: -573.493 where: short stacking energy: -215.069 Base-Backbone interact. energy: -0.645 local terms energy: -221.408026 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.377 (S_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: 491 Temperature: 1.092857 Total energy: -709.110074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.110074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.727351 (E_RNA) where: Base-Base interactions energy: -494.010 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.311 local terms energy: -225.406420 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -733.555901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.555901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.765608 (E_RNA) where: Base-Base interactions energy: -527.895 where: short stacking energy: -184.785 Base-Backbone interact. energy: -1.129 local terms energy: -207.741098 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 3.210 (S_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: 1.221429 Total energy: -657.026825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.026825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.191490 (E_RNA) where: Base-Base interactions energy: -486.006 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.972 local terms energy: -174.212747 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -553.558841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.558841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434641 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -149.209 Base-Backbone interact. energy: 0.457 local terms energy: -172.014194 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 11.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -572.322399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130821 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -161.564 Base-Backbone interact. energy: -1.759 local terms energy: -174.794218 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -863.962511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.962511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.388219 (E_RNA) where: Base-Base interactions energy: -618.037 where: short stacking energy: -232.530 Base-Backbone interact. energy: -1.909 local terms energy: -244.442067 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.426 (S_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: 492 Temperature: 0.964286 Total energy: -809.152508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.152508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.164197 (E_RNA) where: Base-Base interactions energy: -558.864 where: short stacking energy: -191.590 Base-Backbone interact. energy: -1.263 local terms energy: -250.037859 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -793.247101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.247101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.652196 (E_RNA) where: Base-Base interactions energy: -561.943 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.602 local terms energy: -231.106986 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -715.180227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.180227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.300892 (E_RNA) where: Base-Base interactions energy: -511.098 where: short stacking energy: -183.840 Base-Backbone interact. energy: 1.464 local terms energy: -212.666359 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -742.190849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.190849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.424557 (E_RNA) where: Base-Base interactions energy: -539.068 where: short stacking energy: -202.908 Base-Backbone interact. energy: -0.268 local terms energy: -205.087738 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 2.234 (S_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: 1.221429 Total energy: -678.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.514204 (E_RNA) where: Base-Base interactions energy: -489.957 where: short stacking energy: -184.456 Base-Backbone interact. energy: 2.935 local terms energy: -195.492176 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -580.467059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538790 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -167.886 Base-Backbone interact. energy: -1.149 local terms energy: -184.190067 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 10.072 (S_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: 1.350000 Total energy: -519.091158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349500 (E_RNA) where: Base-Base interactions energy: -377.689 where: short stacking energy: -139.303 Base-Backbone interact. energy: -1.095 local terms energy: -155.565130 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 15.258 (S_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: 493 Temperature: 0.900000 Total energy: -835.287873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.646542 (E_RNA) where: Base-Base interactions energy: -600.267 where: short stacking energy: -222.680 Base-Backbone interact. energy: -1.155 local terms energy: -234.224077 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -817.971655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.971655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.423686 (E_RNA) where: Base-Base interactions energy: -584.427 where: short stacking energy: -222.506 Base-Backbone interact. energy: -0.551 local terms energy: -233.445822 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -788.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.463370 (E_RNA) where: Base-Base interactions energy: -558.800 where: short stacking energy: -212.613 Base-Backbone interact. energy: 0.979 local terms energy: -231.642495 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -747.302814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.302814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.062544 (E_RNA) where: Base-Base interactions energy: -521.807 where: short stacking energy: -178.635 Base-Backbone interact. energy: -1.087 local terms energy: -226.168650 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -701.031772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.031772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.797233 (E_RNA) where: Base-Base interactions energy: -517.475 where: short stacking energy: -191.069 Base-Backbone interact. energy: 0.731 local terms energy: -191.053329 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -638.949897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.949897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.571335 (E_RNA) where: Base-Base interactions energy: -471.664 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.524 local terms energy: -170.383122 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 3.621 (S_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: 493 Temperature: 1.285714 Total energy: -564.973989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850763 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -150.413 Base-Backbone interact. energy: 1.800 local terms energy: -178.931434 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 18.877 (S_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: 493 Temperature: 1.350000 Total energy: -518.485805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.485805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.615388 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.138 local terms energy: -168.547639 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 18.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -858.210860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.210860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.302849 (E_RNA) where: Base-Base interactions energy: -609.468 where: short stacking energy: -213.412 Base-Backbone interact. energy: 0.225 local terms energy: -250.059643 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -834.713605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.713605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.764978 (E_RNA) where: Base-Base interactions energy: -596.163 where: short stacking energy: -215.707 Base-Backbone interact. energy: -1.838 local terms energy: -237.763769 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -804.624984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.624984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.388519 (E_RNA) where: Base-Base interactions energy: -565.305 where: short stacking energy: -215.829 Base-Backbone interact. energy: -1.872 local terms energy: -238.211049 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -766.471770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.471770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.436622 (E_RNA) where: Base-Base interactions energy: -556.772 where: short stacking energy: -199.414 Base-Backbone interact. energy: 0.535 local terms energy: -211.199124 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.965 (S_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: 494 Temperature: 1.157143 Total energy: -720.803180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.803180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.851164 (E_RNA) where: Base-Base interactions energy: -526.497 where: short stacking energy: -186.972 Base-Backbone interact. energy: -0.745 local terms energy: -200.609570 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -684.255543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.255543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.031937 (E_RNA) where: Base-Base interactions energy: -484.147 where: short stacking energy: -180.959 Base-Backbone interact. energy: -2.822 local terms energy: -201.063590 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -564.541115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.541115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680894 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -145.920 Base-Backbone interact. energy: 1.101 local terms energy: -165.703765 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 15.140 (S_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: 494 Temperature: 1.350000 Total energy: -525.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428032 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -157.004 Base-Backbone interact. energy: -1.368 local terms energy: -171.380607 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 15.993 (S_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: 495 Temperature: 0.900000 Total energy: -834.635988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.635988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.010294 (E_RNA) where: Base-Base interactions energy: -596.979 where: short stacking energy: -214.780 Base-Backbone interact. energy: 0.066 local terms energy: -238.097212 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -842.371025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.371025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.684303 (E_RNA) where: Base-Base interactions energy: -613.414 where: short stacking energy: -224.969 Base-Backbone interact. energy: -1.992 local terms energy: -227.278093 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -773.704401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.704401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.290586 (E_RNA) where: Base-Base interactions energy: -549.096 where: short stacking energy: -198.774 Base-Backbone interact. energy: -1.971 local terms energy: -223.222986 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -777.981775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.981775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.432857 (E_RNA) where: Base-Base interactions energy: -557.097 where: short stacking energy: -197.297 Base-Backbone interact. energy: -1.143 local terms energy: -220.192315 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -724.662682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.662682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.213943 (E_RNA) where: Base-Base interactions energy: -519.583 where: short stacking energy: -191.966 Base-Backbone interact. energy: -0.868 local terms energy: -211.763580 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 7.551 (S_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: 495 Temperature: 1.221429 Total energy: -696.154297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.154297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.780998 (E_RNA) where: Base-Base interactions energy: -509.091 where: short stacking energy: -194.580 Base-Backbone interact. energy: 4.330 local terms energy: -194.020252 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 2.627 (S_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: 495 Temperature: 1.285714 Total energy: -572.984200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053228 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -153.526 Base-Backbone interact. energy: 2.537 local terms energy: -165.245447 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 15.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -542.248233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281064 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -167.958 Base-Backbone interact. energy: -1.310 local terms energy: -162.724931 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 18.033 (S_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: 496 Temperature: 0.900000 Total energy: -846.451564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.451564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.330826 (E_RNA) where: Base-Base interactions energy: -601.221 where: short stacking energy: -214.861 Base-Backbone interact. energy: -1.710 local terms energy: -244.399579 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 0.879 (S_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: 496 Temperature: 0.964286 Total energy: -837.923248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.923248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.128779 (E_RNA) where: Base-Base interactions energy: -610.243 where: short stacking energy: -216.568 Base-Backbone interact. energy: -1.188 local terms energy: -226.697623 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -804.870250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.870250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.556644 (E_RNA) where: Base-Base interactions energy: -574.992 where: short stacking energy: -210.090 Base-Backbone interact. energy: -1.242 local terms energy: -229.322651 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 0.686 (S_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: 496 Temperature: 1.092857 Total energy: -787.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.955375 (E_RNA) where: Base-Base interactions energy: -552.824 where: short stacking energy: -197.804 Base-Backbone interact. energy: -1.208 local terms energy: -233.923992 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -725.008740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.008740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.156100 (E_RNA) where: Base-Base interactions energy: -523.436 where: short stacking energy: -190.673 Base-Backbone interact. energy: -0.806 local terms energy: -208.914034 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -662.784632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.784632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.243463 (E_RNA) where: Base-Base interactions energy: -482.773 where: short stacking energy: -175.961 Base-Backbone interact. energy: -2.098 local terms energy: -181.372176 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 3.459 (S_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: 496 Temperature: 1.285714 Total energy: -548.860081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438508 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -141.891 Base-Backbone interact. energy: -2.709 local terms energy: -158.824267 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 16.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -540.082412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304340 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -149.109 Base-Backbone interact. energy: -1.724 local terms energy: -183.750476 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 24.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -836.140990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.140990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.539421 (E_RNA) where: Base-Base interactions energy: -590.911 where: short stacking energy: -212.433 Base-Backbone interact. energy: -0.739 local terms energy: -244.888788 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.398 (S_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: 497 Temperature: 0.964286 Total energy: -823.727949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.727949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.296750 (E_RNA) where: Base-Base interactions energy: -588.916 where: short stacking energy: -204.063 Base-Backbone interact. energy: -1.161 local terms energy: -234.220192 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -795.484550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.484550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.000984 (E_RNA) where: Base-Base interactions energy: -586.401 where: short stacking energy: -215.865 Base-Backbone interact. energy: -0.030 local terms energy: -209.570428 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -803.603882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.620639 (E_RNA) where: Base-Base interactions energy: -565.418 where: short stacking energy: -220.322 Base-Backbone interact. energy: -1.342 local terms energy: -237.860726 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -729.977026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.977026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.670952 (E_RNA) where: Base-Base interactions energy: -522.568 where: short stacking energy: -191.841 Base-Backbone interact. energy: 1.166 local terms energy: -216.268489 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 7.694 (S_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: 497 Temperature: 1.221429 Total energy: -664.758580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.758580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.366259 (E_RNA) where: Base-Base interactions energy: -491.975 where: short stacking energy: -169.161 Base-Backbone interact. energy: 0.196 local terms energy: -176.587133 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 3.608 (S_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: 497 Temperature: 1.285714 Total energy: -556.778496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138153 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -164.756 Base-Backbone interact. energy: 0.064 local terms energy: -165.558785 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -549.132233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736502 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -152.736 Base-Backbone interact. energy: -2.696 local terms energy: -176.060511 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 17.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -822.543985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.543985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.542156 (E_RNA) where: Base-Base interactions energy: -588.394 where: short stacking energy: -206.728 Base-Backbone interact. energy: -0.724 local terms energy: -234.423283 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 0.998 (S_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: 498 Temperature: 0.964286 Total energy: -832.606514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.606514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.096365 (E_RNA) where: Base-Base interactions energy: -588.777 where: short stacking energy: -204.185 Base-Backbone interact. energy: -1.398 local terms energy: -242.920977 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -786.729845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.729845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.498345 (E_RNA) where: Base-Base interactions energy: -573.197 where: short stacking energy: -206.918 Base-Backbone interact. energy: -0.505 local terms energy: -213.796495 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.769 (S_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: 498 Temperature: 1.092857 Total energy: -777.453803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.453803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.878999 (E_RNA) where: Base-Base interactions energy: -555.433 where: short stacking energy: -209.425 Base-Backbone interact. energy: -0.112 local terms energy: -222.334253 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.425 (S_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: 498 Temperature: 1.157143 Total energy: -710.230689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.642136 (E_RNA) where: Base-Base interactions energy: -516.257 where: short stacking energy: -193.989 Base-Backbone interact. energy: -0.874 local terms energy: -199.511925 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 6.411 (S_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: 498 Temperature: 1.221429 Total energy: -664.575809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.575809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.398487 (E_RNA) where: Base-Base interactions energy: -484.157 where: short stacking energy: -193.502 Base-Backbone interact. energy: -0.862 local terms energy: -183.379186 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -551.766193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641155 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -151.385 Base-Backbone interact. energy: 2.111 local terms energy: -160.796452 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 15.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -536.076332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.076332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799012 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.789 local terms energy: -166.916070 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 13.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -830.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.449662 (E_RNA) where: Base-Base interactions energy: -595.596 where: short stacking energy: -206.750 Base-Backbone interact. energy: -1.966 local terms energy: -232.887680 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -817.934018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.934018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.760652 (E_RNA) where: Base-Base interactions energy: -585.809 where: short stacking energy: -217.126 Base-Backbone interact. energy: -1.695 local terms energy: -231.256518 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -776.114611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.114611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.729571 (E_RNA) where: Base-Base interactions energy: -550.100 where: short stacking energy: -196.224 Base-Backbone interact. energy: -1.592 local terms energy: -225.037655 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.615 (S_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: 499 Temperature: 1.092857 Total energy: -766.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.950097 (E_RNA) where: Base-Base interactions energy: -555.566 where: short stacking energy: -193.752 Base-Backbone interact. energy: -1.245 local terms energy: -210.139157 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -713.020928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.020928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.979292 (E_RNA) where: Base-Base interactions energy: -525.680 where: short stacking energy: -191.008 Base-Backbone interact. energy: 0.636 local terms energy: -195.935460 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 7.958 (S_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: 499 Temperature: 1.221429 Total energy: -658.685121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.685121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.470613 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.740 local terms energy: -189.874294 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -541.258808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.258808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545277 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -142.255 Base-Backbone interact. energy: 6.626 local terms energy: -178.138174 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -570.275213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677846 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.460 local terms energy: -179.153865 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 18.403 (S_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: 500 Temperature: 0.900000 Total energy: -864.077818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.077818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.569718 (E_RNA) where: Base-Base interactions energy: -614.551 where: short stacking energy: -221.606 Base-Backbone interact. energy: -0.853 local terms energy: -249.165182 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 0.492 (S_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: 500 Temperature: 0.964286 Total energy: -834.886282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.886282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.322333 (E_RNA) where: Base-Base interactions energy: -603.168 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.524 local terms energy: -231.630371 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.436 (S_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: 500 Temperature: 1.028571 Total energy: -764.936642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.936642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.992719 (E_RNA) where: Base-Base interactions energy: -537.440 where: short stacking energy: -195.904 Base-Backbone interact. energy: 4.630 local terms energy: -233.183343 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -786.622392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.622392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.389411 (E_RNA) where: Base-Base interactions energy: -570.870 where: short stacking energy: -209.020 Base-Backbone interact. energy: -1.532 local terms energy: -214.986796 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -689.575877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.575877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.736111 (E_RNA) where: Base-Base interactions energy: -499.952 where: short stacking energy: -185.653 Base-Backbone interact. energy: 0.584 local terms energy: -198.368331 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -680.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.177916 (E_RNA) where: Base-Base interactions energy: -498.263 where: short stacking energy: -178.212 Base-Backbone interact. energy: 4.726 local terms energy: -192.640851 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 5.249 (S_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: 500 Temperature: 1.285714 Total energy: -593.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694919 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -160.943 Base-Backbone interact. energy: -3.299 local terms energy: -175.239343 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 16.945 (S_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: 500 Temperature: 1.350000 Total energy: -515.050729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649324 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -133.918 Base-Backbone interact. energy: -1.519 local terms energy: -140.367191 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 13.599 (S_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: 501 Temperature: 0.900000 Total energy: -833.987783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.987783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.525974 (E_RNA) where: Base-Base interactions energy: -597.254 where: short stacking energy: -214.873 Base-Backbone interact. energy: -0.082 local terms energy: -237.190123 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -839.358441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.744371 (E_RNA) where: Base-Base interactions energy: -606.785 where: short stacking energy: -214.946 Base-Backbone interact. energy: 1.003 local terms energy: -233.961909 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: 0.386 (S_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: 501 Temperature: 1.028571 Total energy: -783.779137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.779137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.359185 (E_RNA) where: Base-Base interactions energy: -555.334 where: short stacking energy: -189.880 Base-Backbone interact. energy: -2.468 local terms energy: -226.557226 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -797.494027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.494027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.998354 (E_RNA) where: Base-Base interactions energy: -579.060 where: short stacking energy: -221.978 Base-Backbone interact. energy: -2.007 local terms energy: -216.930529 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.504 (S_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: 501 Temperature: 1.157143 Total energy: -685.236140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.236140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.795860 (E_RNA) where: Base-Base interactions energy: -491.061 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.232 local terms energy: -198.502522 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 4.560 (S_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: 501 Temperature: 1.221429 Total energy: -681.455949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.455949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.368244 (E_RNA) where: Base-Base interactions energy: -490.497 where: short stacking energy: -181.784 Base-Backbone interact. energy: -1.003 local terms energy: -192.867863 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 2.912 (S_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: 501 Temperature: 1.285714 Total energy: -571.077797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032115 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -154.431 Base-Backbone interact. energy: 0.692 local terms energy: -187.929927 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 10.954 (S_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: 501 Temperature: 1.350000 Total energy: -513.173013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.915499 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -143.162 Base-Backbone interact. energy: 7.123 local terms energy: -158.512846 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 12.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 4208668 moves confirmed later: 4645128 all moves confirmed: 8853796 percent of confirmed moves: 11.067245 current total energy: -772.744617 recalc. total energy: -772.744617 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3635560 moves confirmed later: 4006565 all moves confirmed: 7642125 percent of confirmed moves: 9.552656 current total energy: -798.398313 recalc. total energy: -798.398313 replica 3 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 3516802 moves confirmed later: 3815644 all moves confirmed: 7332446 percent of confirmed moves: 9.165558 current total energy: -737.903050 recalc. total energy: -737.903050 replica 6 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 3859686 moves confirmed later: 4231837 all moves confirmed: 8091523 percent of confirmed moves: 10.114404 current total energy: -764.403058 recalc. total energy: -764.403058 replica 2 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 3841019 moves confirmed later: 4219106 all moves confirmed: 8060125 percent of confirmed moves: 10.075156 current total energy: -641.391676 recalc. total energy: -641.391676 replica 5 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 3645847 moves confirmed later: 3967634 all moves confirmed: 7613481 percent of confirmed moves: 9.516851 current total energy: -611.924000 recalc. total energy: -611.924000 replica 1 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 4656185 moves confirmed later: 5162977 all moves confirmed: 9819162 percent of confirmed moves: 12.273953 current total energy: -431.254851 recalc. total energy: -431.254851 replica 4 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 4195942 moves confirmed later: 4607726 all moves confirmed: 8803668 percent of confirmed moves: 11.004585 current total energy: -472.766750 recalc. total energy: -472.766750 out arg RESULTS//1/Viral_RNA_Psedoknot-b2015ddd_01 Time of doing 800000 iterations: 1644.699 seconds